cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C18H28N4O2 — CID 133137767

IUPACcis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1n[nH]c(C)c1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C18H28N4O2/c1-12-16(13(2)21-20-12)11-19-17(23)14-7-3-4-8-15(14)18(24)22-9-5-6-10-22/h14-15H,3-11H2,1-2H3,(H,19,23)(H,20,21)/t14-,15+/m1/s1
InChIKeyJHDYFDMAHJROQW-CABCVRRESA-N
MW332.45 g/mol
LogP2.07
Rot. Bonds4

About cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 133137767) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID133137767
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Namecis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1n[nH]c(C)c1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C18H28N4O2/c1-12-16(13(2)21-20-12)11-19-17(23)14-7-3-4-8-15(14)18(24)22-9-5-6-10-22/h14-15H,3-11H2,1-2H3,(H,19,23)(H,20,21)/t14-,15+/m1/s1
InChIKeyJHDYFDMAHJROQW-CABCVRRESA-N
XLogP2.07
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 133137767) is cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is Cc1n[nH]c(C)c1CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is JHDYFDMAHJROQW-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12-16(13(2)21-20-12)11-19-17(23)14-7-3-4-8-15(14)18(24)22-9-5-6-10-22/h14-15H,3-11H2,1-2H3,(H,19,23)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 133137767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).