N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide

C28H42N4O4 — CID 118561203

IUPACN-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
SMILESCCCCNC(=O)[C@H](C1CCCCC1)N(CC(C)C)C(=O)c1cc(-c2c(OC)cccc2OC)n[nH]1
InChIInChI=1S/C28H42N4O4/c1-6-7-16-29-27(33)26(20-12-9-8-10-13-20)32(18-19(2)3)28(34)22-17-21(30-31-22)25-23(35-4)14-11-15-24(25)36-5/h11,14-15,17,19-20,26H,6-10,12-13,16,18H2,1-5H3,(H,29,33)(H,30,31)/t26-/m0/s1
InChIKeyCKKCATIIJBAUCQ-SANMLTNESA-N
MW498.67 g/mol
LogP5.06
Rot. Bonds12

About N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide

N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide (PubChem CID 118561203) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
PubChem CID118561203
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC NameN-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
SMILESCCCCNC(=O)[C@H](C1CCCCC1)N(CC(C)C)C(=O)c1cc(-c2c(OC)cccc2OC)n[nH]1
InChIInChI=1S/C28H42N4O4/c1-6-7-16-29-27(33)26(20-12-9-8-10-13-20)32(18-19(2)3)28(34)22-17-21(30-31-22)25-23(35-4)14-11-15-24(25)36-5/h11,14-15,17,19-20,26H,6-10,12-13,16,18H2,1-5H3,(H,29,33)(H,30,31)/t26-/m0/s1
InChIKeyCKKCATIIJBAUCQ-SANMLTNESA-N
XLogP5.06
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
CID 118561175
N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N,2-diphenylbenzamide
CID 140923009
N-butyl-2-cyclopentylpropanamide
CID 173178636
N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-2-methyl-N-prop-2-ynylbenzamide;ethane
CID 145207801
N-[2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-prop-2-ynyl-2-(trifluoromethyl)benzamide
CID 155088072
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
2-[[2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-formylamino]acetyl]amino]acetic acid
CID 139375049
N-[3-(2-methoxyphenyl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 16673124
N-cyclohexyl-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509722
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-6-methoxyphenol
CID 81389459
N-[(2R,3S)-3-hydroxy-1-oxo-1-(tridecylamino)butan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 172948494
N-butyl-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide (CID 118561203) is N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide is CCCCNC(=O)[C@H](C1CCCCC1)N(CC(C)C)C(=O)c1cc(-c2c(OC)cccc2OC)n[nH]1.
What is the InChIKey of N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CKKCATIIJBAUCQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H42N4O4/c1-6-7-16-29-27(33)26(20-12-9-8-10-13-20)32(18-19(2)3)28(34)22-17-21(30-31-22)25-23(35-4)14-11-15-24(25)36-5/h11,14-15,17,19-20,26H,6-10,12-13,16,18H2,1-5H3,(H,29,33)(H,30,31)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide?
N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-3-(2,6-dimethoxyphenyl)-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118561203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).