N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C18H20F2N4O2 — CID 70771739

IUPACN-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)c2ccnn2C(F)F)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C18H20F2N4O2/c1-11-3-5-13(6-4-11)14-9-23(10-15(14)22-12(2)25)17(26)16-7-8-21-24(16)18(19)20/h3-8,14-15,18H,9-10H2,1-2H3,(H,22,25)/t14-,15+/m0/s1
InChIKeyWCZHSMJDTPGCSY-LSDHHAIUSA-N
MW362.38 g/mol
LogP2.33
Rot. Bonds4

About N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70771739) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70771739
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC NameN-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)c2ccnn2C(F)F)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C18H20F2N4O2/c1-11-3-5-13(6-4-11)14-9-23(10-15(14)22-12(2)25)17(26)16-7-8-21-24(16)18(19)20/h3-8,14-15,18H,9-10H2,1-2H3,(H,22,25)/t14-,15+/m0/s1
InChIKeyWCZHSMJDTPGCSY-LSDHHAIUSA-N
XLogP2.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 70771739) is N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(C(=O)c2ccnn2C(F)F)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is WCZHSMJDTPGCSY-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-11-3-5-13(6-4-11)14-9-23(10-15(14)22-12(2)25)17(26)16-7-8-21-24(16)18(19)20/h3-8,14-15,18H,9-10H2,1-2H3,(H,22,25)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 362.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70771739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).