cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide

C18H21F2N3O — CID 95625422

IUPACcis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(C)n(C[C@H](C)NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2F)n1
InChIInChI=1S/C18H21F2N3O/c1-10-6-12(3)23(22-10)9-11(2)21-18(24)16-8-15(16)14-5-4-13(19)7-17(14)20/h4-7,11,15-16H,8-9H2,1-3H3,(H,21,24)/t11-,15+,16+/m0/s1
InChIKeyMRLOIQJPPZXGLE-IUIKQTSFSA-N
MW333.38 g/mol
LogP3.09
Rot. Bonds5

About cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide (PubChem CID 95625422) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide
PubChem CID95625422
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Namecis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(C)n(C[C@H](C)NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2F)n1
InChIInChI=1S/C18H21F2N3O/c1-10-6-12(3)23(22-10)9-11(2)21-18(24)16-8-15(16)14-5-4-13(19)7-17(14)20/h4-7,11,15-16H,8-9H2,1-3H3,(H,21,24)/t11-,15+,16+/m0/s1
InChIKeyMRLOIQJPPZXGLE-IUIKQTSFSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide (CID 95625422) is cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide is Cc1cc(C)n(C[C@H](C)NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2F)n1.
What is the InChIKey of cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is MRLOIQJPPZXGLE-IUIKQTSFSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-10-6-12(3)23(22-10)9-11(2)21-18(24)16-8-15(16)14-5-4-13(19)7-17(14)20/h4-7,11,15-16H,8-9H2,1-3H3,(H,21,24)/t11-,15+,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 333.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2,4-difluorophenyl)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95625422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).