4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide

C18H27N7O3 — CID 169422397

IUPAC4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCc1cn(CCNC(=O)C2CCC(NC(=O)Cc3c(C)[nH][nH]c3=O)CC2)nn1
InChIInChI=1S/C18H27N7O3/c1-11-10-25(24-21-11)8-7-19-17(27)13-3-5-14(6-4-13)20-16(26)9-15-12(2)22-23-18(15)28/h10,13-14H,3-9H2,1-2H3,(H,19,27)(H,20,26)(H2,22,23,28)
InChIKeyJSZOZQAEWBHCRH-UHFFFAOYSA-N
MW389.46 g/mol
LogP-0.05
Rot. Bonds7

About 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide

4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 169422397) has the molecular formula C18H27N7O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID169422397
Molecular FormulaC18H27N7O3
Molecular Weight389.46 g/mol
Exact Mass389.22
IUPAC Name4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide
SMILESCc1cn(CCNC(=O)C2CCC(NC(=O)Cc3c(C)[nH][nH]c3=O)CC2)nn1
InChIInChI=1S/C18H27N7O3/c1-11-10-25(24-21-11)8-7-19-17(27)13-3-5-14(6-4-13)20-16(26)9-15-12(2)22-23-18(15)28/h10,13-14H,3-9H2,1-2H3,(H,19,27)(H,20,26)(H2,22,23,28)
InChIKeyJSZOZQAEWBHCRH-UHFFFAOYSA-N
XLogP-0.05
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

formic acid;4-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 171339603
3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
CID 169416855
(3S)-1-(2-methoxyethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 124846690
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157019253
N-[4-[2-(4-chloropyrazol-1-yl)ethylcarbamoyl]cyclohexyl]oxolane-3-carboxamide
CID 169420827
N-[6-[4-(4-methyltriazol-1-yl)butyl]pyridazin-3-yl]cyclopropanecarboxamide
CID 146527093
4-amino-N-[2-(4-methylpyrazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 114130686
1-[2-(cyclobutanecarbonylamino)ethyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 26325576
1-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500233
4-N-cyclopropyl-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144255
N-[4-[2-(3-methylpyrazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 169410906
N-[2-(cyclopropylamino)-2-oxoethyl]cyclopropanecarboxamide
CID 60668703

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide (CID 169422397) is 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide is Cc1cn(CCNC(=O)C2CCC(NC(=O)Cc3c(C)[nH][nH]c3=O)CC2)nn1.
What is the InChIKey of 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is JSZOZQAEWBHCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3/c1-11-10-25(24-21-11)8-7-19-17(27)13-3-5-14(6-4-13)20-16(26)9-15-12(2)22-23-18(15)28/h10,13-14H,3-9H2,1-2H3,(H,19,27)(H,20,26)(H2,22,23,28).
What are the key properties of 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide?
4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 389.46 g/mol, XLogP of -0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 169422397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).