1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide

C21H29N3O2 — CID 70782413

IUPAC1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@@H]2CCCC[C@H]2OCc2ccccc2)n(C)n1
InChIInChI=1S/C21H29N3O2/c1-15(2)18-13-19(24(3)23-18)21(25)22-17-11-7-8-12-20(17)26-14-16-9-5-4-6-10-16/h4-6,9-10,13,15,17,20H,7-8,11-12,14H2,1-3H3,(H,22,25)/t17-,20-/m1/s1
InChIKeyUKFPSOQHBGAGQN-YLJYHZDGSA-N
MW355.48 g/mol
LogP3.80
Rot. Bonds6

About 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide

1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 70782413) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID70782413
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@@H]2CCCC[C@H]2OCc2ccccc2)n(C)n1
InChIInChI=1S/C21H29N3O2/c1-15(2)18-13-19(24(3)23-18)21(25)22-17-11-7-8-12-20(17)26-14-16-9-5-4-6-10-16/h4-6,9-10,13,15,17,20H,7-8,11-12,14H2,1-3H3,(H,22,25)/t17-,20-/m1/s1
InChIKeyUKFPSOQHBGAGQN-YLJYHZDGSA-N
XLogP3.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide (CID 70782413) is 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1cc(C(=O)N[C@@H]2CCCC[C@H]2OCc2ccccc2)n(C)n1.
What is the InChIKey of 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is UKFPSOQHBGAGQN-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(2)18-13-19(24(3)23-18)21(25)22-17-11-7-8-12-20(17)26-14-16-9-5-4-6-10-16/h4-6,9-10,13,15,17,20H,7-8,11-12,14H2,1-3H3,(H,22,25)/t17-,20-/m1/s1.
What are the key properties of 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide?
1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1R,2R)-2-phenylmethoxycyclohexyl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 70782413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).