(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite

C55H42Cl6F4N12O3S — CID 158297199

IUPAC(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite
SMILESCSF.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2)CC1(Cl)Cl.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(Cl)Cl.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/3C18H13Cl2FN4O.CH3FS/c3*19-18(20)11-17(18,12-4-2-1-3-5-12)16(26)23-15-7-9-25(24-15)13-6-8-22-14(21)10-13;1-3-2/h3*1-10H,11H2,(H,23,24,26);1H3/t2*17-;;/m10../s1
InChIKeyGMBCWXIRAIIQLS-LEFSJLFRSA-N
MW1239.80 g/mol
LogP12.82
Rot. Bonds12

About (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite

(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite (PubChem CID 158297199) has the molecular formula C55H42Cl6F4N12O3S and a molecular weight of 1239.80 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite
PubChem CID158297199
Molecular FormulaC55H42Cl6F4N12O3S
Molecular Weight1239.80 g/mol
Exact Mass1236.13
IUPAC Name(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite
SMILESCSF.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2)CC1(Cl)Cl.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(Cl)Cl.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/3C18H13Cl2FN4O.CH3FS/c3*19-18(20)11-17(18,12-4-2-1-3-5-12)16(26)23-15-7-9-25(24-15)13-6-8-22-14(21)10-13;1-3-2/h3*1-10H,11H2,(H,23,24,26);1H3/t2*17-;;/m10../s1
InChIKeyGMBCWXIRAIIQLS-LEFSJLFRSA-N
XLogP12.82
TPSA179.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.80
LogP ≤ 512.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
The IUPAC name of (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite (CID 158297199) is (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite.
What is the SMILES notation for (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
The canonical SMILES for (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite is CSF.O=C(Nc1ccn(-c2ccnc(F)c2)n1)C1(c2ccccc2)CC1(Cl)Cl.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(Cl)Cl.O=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@]1(c2ccccc2)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
The InChIKey is GMBCWXIRAIIQLS-LEFSJLFRSA-N. The full InChI is InChI=1S/3C18H13Cl2FN4O.CH3FS/c3*19-18(20)11-17(18,12-4-2-1-3-5-12)16(26)23-15-7-9-25(24-15)13-6-8-22-14(21)10-13;1-3-2/h3*1-10H,11H2,(H,23,24,26);1H3/t2*17-;;/m10../s1.
What are the key properties of (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite?
(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite has a molecular weight of 1239.80 g/mol, XLogP of 12.82, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;(1R)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;methyl thiohypofluorite is sourced from PubChem (CID 158297199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).