methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate

C19H22ClN3O3 — CID 55876839

IUPACmethyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)CCC(C)CC1
InChIInChI=1S/C19H22ClN3O3/c1-13-6-8-19(9-7-13,18(25)26-2)22-17(24)14-11-21-23(12-14)16-5-3-4-15(20)10-16/h3-5,10-13H,6-9H2,1-2H3,(H,22,24)
InChIKeyFTQMKVSFXFAOFI-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.38
Rot. Bonds4

About methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55876839) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55876839
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Namemethyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)CCC(C)CC1
InChIInChI=1S/C19H22ClN3O3/c1-13-6-8-19(9-7-13,18(25)26-2)22-17(24)14-11-21-23(12-14)16-5-3-4-15(20)10-16/h3-5,10-13H,6-9H2,1-2H3,(H,22,24)
InChIKeyFTQMKVSFXFAOFI-UHFFFAOYSA-N
XLogP3.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-1-[3-(1-phenylpyrazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
CID 55808660
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)pyrazole-4-carboxamide
CID 110899894
methyl 1-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55843613
1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide
CID 136567789
1-(3-chlorophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 120892083
1-(3-chlorophenyl)-N-[2-(methylcarbamoyl)cyclopentyl]pyrazole-4-carboxamide
CID 146124166
[1-(3-chlorophenyl)pyrazol-4-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 94582638
methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55808955
1-(3-chlorophenyl)-N-[(3S)-3-hydroxybutyl]pyrazole-4-carboxamide
CID 95980723
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
N-[3-(aminomethyl)pentan-3-yl]-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 119571092
1-(3-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 47299668

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55876839) is methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)CCC(C)CC1.
What is the InChIKey of methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is FTQMKVSFXFAOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-13-6-8-19(9-7-13,18(25)26-2)22-17(24)14-11-21-23(12-14)16-5-3-4-15(20)10-16/h3-5,10-13H,6-9H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 375.86 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55876839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).