5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide

C27H33N5O2 — CID 139030333

IUPAC5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34)
InChIKeyHXNUFFCHRIWTRZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.47
Rot. Bonds9

About 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide

5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 139030333) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID139030333
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1
InChIInChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34)
InChIKeyHXNUFFCHRIWTRZ-UHFFFAOYSA-N
XLogP4.47
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[[4-[[(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 162644000
5-amino-N-(3-cyclopentylpropyl)-1-methylpyrazole-4-carboxamide
CID 113355612
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 155530054
5-amino-N-[[4-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134141966
4-(chloromethyl)-N-(3-cyclopentylpropyl)benzamide
CID 106009628
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
6-amino-N-(3-cyclopentylpropyl)pyridine-3-carboxamide
CID 114137460
N-[[4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 155566444
5-amino-N-[2-[(benzylamino)methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide;ethane
CID 91273770
N-(3-cyclopentylpropyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55761903
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
N-(3-cyclopentylpropyl)-4-iodobenzamide
CID 106012290

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide (CID 139030333) is 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1.
What is the InChIKey of 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is HXNUFFCHRIWTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34).
What are the key properties of 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide?
5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 139030333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).