trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide

C18H21F2N3O — CID 95625187

IUPACtrans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O/c1-11(2)23(10-12-8-21-22(3)9-12)18(24)16-7-15(16)14-5-4-13(19)6-17(14)20/h4-6,8-9,11,15-16H,7,10H2,1-3H3/t15-,16+/m1/s1
InChIKeyDIWQBVNEAJVVIB-CVEARBPZSA-N
MW333.38 g/mol
LogP3.24
Rot. Bonds5

About trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 95625187) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
PubChem CID95625187
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Nametrans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)N(Cc1cnn(C)c1)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H21F2N3O/c1-11(2)23(10-12-8-21-22(3)9-12)18(24)16-7-15(16)14-5-4-13(19)6-17(14)20/h4-6,8-9,11,15-16H,7,10H2,1-3H3/t15-,16+/m1/s1
InChIKeyDIWQBVNEAJVVIB-CVEARBPZSA-N
XLogP3.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide (CID 95625187) is trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide is CC(C)N(Cc1cnn(C)c1)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F.
What is the InChIKey of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is DIWQBVNEAJVVIB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-11(2)23(10-12-8-21-22(3)9-12)18(24)16-7-15(16)14-5-4-13(19)6-17(14)20/h4-6,8-9,11,15-16H,7,10H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 333.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 95625187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).