cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide

C20H32N4O2 — CID 70729957

IUPACcis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(n2nc(C)cc2C)C1
InChIInChI=1S/C20H32N4O2/c1-4-5-10-21-19(25)17-8-6-7-9-18(17)20(26)23-12-16(13-23)24-15(3)11-14(2)22-24/h11,16-18H,4-10,12-13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
InChIKeyCIGWOKPBZQRCOO-MSOLQXFVSA-N
MW360.50 g/mol
LogP2.61
Rot. Bonds6

About cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide

cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 70729957) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID70729957
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Namecis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(n2nc(C)cc2C)C1
InChIInChI=1S/C20H32N4O2/c1-4-5-10-21-19(25)17-8-6-7-9-18(17)20(26)23-12-16(13-23)24-15(3)11-14(2)22-24/h11,16-18H,4-10,12-13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1
InChIKeyCIGWOKPBZQRCOO-MSOLQXFVSA-N
XLogP2.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide (CID 70729957) is cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide is CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CC(n2nc(C)cc2C)C1.
What is the InChIKey of cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is CIGWOKPBZQRCOO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-5-10-21-19(25)17-8-6-7-9-18(17)20(26)23-12-16(13-23)24-15(3)11-14(2)22-24/h11,16-18H,4-10,12-13H2,1-3H3,(H,21,25)/t17-,18+/m1/s1.
What are the key properties of cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide?
cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70729957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).