4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

C24H28ClN7O3 — CID 19400203

IUPAC4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C24H28ClN7O3/c1-2-31-12-18(19(29-31)20(33)26-11-17-4-3-5-35-17)28-21(34)23-7-15-6-16(8-23)10-24(9-15,13-23)32-14-27-22(25)30-32/h3-5,12,14-16H,2,6-11,13H2,1H3,(H,26,33)(H,28,34)
InChIKeyDQPCSZRAVWEBHM-UHFFFAOYSA-N
MW497.99 g/mol
LogP3.61
Rot. Bonds7

About 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19400203) has the molecular formula C24H28ClN7O3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID19400203
Molecular FormulaC24H28ClN7O3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C(=O)NCc2ccco2)n1
InChIInChI=1S/C24H28ClN7O3/c1-2-31-12-18(19(29-31)20(33)26-11-17-4-3-5-35-17)28-21(34)23-7-15-6-16(8-23)10-24(9-15,13-23)32-14-27-22(25)30-32/h3-5,12,14-16H,2,6-11,13H2,1H3,(H,26,33)(H,28,34)
InChIKeyDQPCSZRAVWEBHM-UHFFFAOYSA-N
XLogP3.61
TPSA119.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400272
4-[[(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethylpyrazole-3-carboxamide
CID 98182143
methyl 2-[[(5R,7R)-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]benzoate
CID 98235040
4-[(2-bromobenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400207
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylbenzoyl)amino]pyrazole-3-carboxamide
CID 19400381
3-(3-chloro-1,2,4-triazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]adamantane-1-carboxamide
CID 19290374
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
CID 19340487
3-[[1-ethyl-3-(furan-2-ylmethylcarbamoyl)pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17373864
3-(3-chloro-1,2,4-triazol-1-yl)-N-(2-phenylsulfanylphenyl)adamantane-1-carboxamide
CID 5111798
1-ethyl-N-(furan-2-ylmethyl)-4-[(2-methylpyrazole-3-carbonyl)amino]pyrazole-3-carboxamide
CID 19475701
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19403849
4-[(3,4-dimethoxybenzoyl)amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400329

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (CID 19400203) is 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)c(C(=O)NCc2ccco2)n1.
What is the InChIKey of 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is DQPCSZRAVWEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3/c1-2-31-12-18(19(29-31)20(33)26-11-17-4-3-5-35-17)28-21(34)23-7-15-6-16(8-23)10-24(9-15,13-23)32-14-27-22(25)30-32/h3-5,12,14-16H,2,6-11,13H2,1H3,(H,26,33)(H,28,34).
What are the key properties of 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?
4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 497.99 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19400203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).