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

C18H13Cl2FN4O — CID 134589233

IUPAC(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C18H13Cl2FN4O/c19-18(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/h1-10H,11H2,(H,23,24,26)/t17-/m0/s1
InChIKeyKUPUXSWUVHEAOG-KRWDZBQOSA-N
MW391.23 g/mol
LogP3.86
Rot. Bonds4

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

(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 134589233) has the molecular formula C18H13Cl2FN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
PubChem CID134589233
Molecular FormulaC18H13Cl2FN4O
Molecular Weight391.23 g/mol
Exact Mass390.05
IUPAC Name(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccn(-c2ccnc(F)c2)n1)[C@@]1(c2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C18H13Cl2FN4O/c19-18(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/h1-10H,11H2,(H,23,24,26)/t17-/m0/s1
InChIKeyKUPUXSWUVHEAOG-KRWDZBQOSA-N
XLogP3.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-phenylspiro[2.3]hexane-2-carboxamide
CID 140905836
N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
CID 134596485
1-(4-fluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 134596195
1-(2,6-difluorophenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 135315896
2,2-dichloro-N-(4-chloro-2-pyridinyl)-1-phenylcyclopropane-1-carboxamide
CID 4587396
1-(4-ethoxyphenyl)-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 134596083
1-(2-fluorophenyl)-2,2-dimethyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 135315834
N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-2-(1-methylpyrrol-2-yl)acetamide
CID 135315887
1-(4-fluorophenyl)-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 135315796
N-[1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide
CID 134589086
N-[1-(3,5-difluorophenyl)pyrazol-3-yl]-1-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 134596548
1-(2-fluorophenyl)-N-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]pyrazol-3-yl]cyclopropane-1-carboxamide
CID 134596476

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?
The IUPAC name of (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide (CID 134589233) is (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide is 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?
The InChIKey is KUPUXSWUVHEAOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H13Cl2FN4O/c19-18(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/h1-10H,11H2,(H,23,24,26)/t17-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[1-(2-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 391.23 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 134589233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).