1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide

C17H29N3O2 — CID 97061084

IUPAC1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2OCCC(C)C)cnn1C
InChIInChI=1S/C17H29N3O2/c1-12(2)9-10-22-16-8-6-5-7-15(16)19-17(21)14-11-18-20(4)13(14)3/h11-12,15-16H,5-10H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyHDCMWZDTOFCBMD-CVEARBPZSA-N
MW307.44 g/mol
LogP2.83
Rot. Bonds6

About 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide

1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 97061084) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide
PubChem CID97061084
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H]2CCCC[C@@H]2OCCC(C)C)cnn1C
InChIInChI=1S/C17H29N3O2/c1-12(2)9-10-22-16-8-6-5-7-15(16)19-17(21)14-11-18-20(4)13(14)3/h11-12,15-16H,5-10H2,1-4H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyHDCMWZDTOFCBMD-CVEARBPZSA-N
XLogP2.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide (CID 97061084) is 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide is Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2OCCC(C)C)cnn1C.
What is the InChIKey of 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is HDCMWZDTOFCBMD-CVEARBPZSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-12(2)9-10-22-16-8-6-5-7-15(16)19-17(21)14-11-18-20(4)13(14)3/h11-12,15-16H,5-10H2,1-4H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide?
1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[(1R,2S)-2-(3-methylbutoxy)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 97061084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).