N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide

C35H48N4O4 — CID 122414317

IUPACN-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
SMILESCCCCNC(=O)CC(NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1)C(C)C
InChIInChI=1S/C35H48N4O4/c1-5-6-20-36-33(40)22-28(25(2)3)37-35(41)29-21-30(39(38-29)23-26-14-9-7-10-15-26)34-31(42-4)18-13-19-32(34)43-24-27-16-11-8-12-17-27/h8,11-13,16-19,21,25-26,28H,5-7,9-10,14-15,20,22-24H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyZKJWQIVMBHGVLQ-UHFFFAOYSA-N
MW588.79 g/mol
LogP6.78
Rot. Bonds15

About N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide

N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide (PubChem CID 122414317) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
PubChem CID122414317
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC NameN-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
SMILESCCCCNC(=O)CC(NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1)C(C)C
InChIInChI=1S/C35H48N4O4/c1-5-6-20-36-33(40)22-28(25(2)3)37-35(41)29-21-30(39(38-29)23-26-14-9-7-10-15-26)34-31(42-4)18-13-19-32(34)43-24-27-16-11-8-12-17-27/h8,11-13,16-19,21,25-26,28H,5-7,9-10,14-15,20,22-24H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyZKJWQIVMBHGVLQ-UHFFFAOYSA-N
XLogP6.78
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide (CID 122414317) is N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide is CCCCNC(=O)CC(NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1)C(C)C.
What is the InChIKey of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is ZKJWQIVMBHGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-5-6-20-36-33(40)22-28(25(2)3)37-35(41)29-21-30(39(38-29)23-26-14-9-7-10-15-26)34-31(42-4)18-13-19-32(34)43-24-27-16-11-8-12-17-27/h8,11-13,16-19,21,25-26,28H,5-7,9-10,14-15,20,22-24H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide?
N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 588.79 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 122414317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).