5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide

C21H28N4O3 — CID 153297970

IUPAC5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide
SMILESCC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C21H28N4O3/c1-3-18(14-7-5-4-6-8-14)25-19(13-17(24-25)20(27)22-2)21(28)23-15-9-11-16(26)12-10-15/h4-8,13,15-16,18,26H,3,9-12H2,1-2H3,(H,22,27)(H,23,28)/t15?,16?,18-/m0/s1
InChIKeyKIKDYUKBYVABSF-HTWSVDAQSA-N
MW384.48 g/mol
LogP2.28
Rot. Bonds6

About 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide

5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide (PubChem CID 153297970) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide
PubChem CID153297970
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide
SMILESCC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)NC1CCC(O)CC1
InChIInChI=1S/C21H28N4O3/c1-3-18(14-7-5-4-6-8-14)25-19(13-17(24-25)20(27)22-2)21(28)23-15-9-11-16(26)12-10-15/h4-8,13,15-16,18,26H,3,9-12H2,1-2H3,(H,22,27)(H,23,28)/t15?,16?,18-/m0/s1
InChIKeyKIKDYUKBYVABSF-HTWSVDAQSA-N
XLogP2.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide (CID 153297970) is 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide is CC[C@@H](c1ccccc1)n1nc(C(=O)NC)cc1C(=O)NC1CCC(O)CC1.
What is the InChIKey of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide?
The InChIKey is KIKDYUKBYVABSF-HTWSVDAQSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-18(14-7-5-4-6-8-14)25-19(13-17(24-25)20(27)22-2)21(28)23-15-9-11-16(26)12-10-15/h4-8,13,15-16,18,26H,3,9-12H2,1-2H3,(H,22,27)(H,23,28)/t15?,16?,18-/m0/s1.
What are the key properties of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide?
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 153297970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).