[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate

C17H17ClN6O3 — CID 55665409

IUPAC[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC(C)c1[nH]ncc1C(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H17ClN6O3/c1-10(2)16-12(6-20-23-16)17(26)27-7-15(25)22-13-5-11(18)3-4-14(13)24-9-19-8-21-24/h3-6,8-10H,7H2,1-2H3,(H,20,23)(H,22,25)
InChIKeyQJQCLLYTOGUGRN-UHFFFAOYSA-N
MW388.82 g/mol
LogP2.56
Rot. Bonds6

About [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 55665409) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID55665409
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC Name[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCC(C)c1[nH]ncc1C(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C17H17ClN6O3/c1-10(2)16-12(6-20-23-16)17(26)27-7-15(25)22-13-5-11(18)3-4-14(13)24-9-19-8-21-24/h3-6,8-10H,7H2,1-2H3,(H,20,23)(H,22,25)
InChIKeyQJQCLLYTOGUGRN-UHFFFAOYSA-N
XLogP2.56
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969145
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620603
2-O-[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505482
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776969
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985556
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 41421726
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8612965
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694688
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 31527310
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 8794748

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate (CID 55665409) is [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is CC(C)c1[nH]ncc1C(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is QJQCLLYTOGUGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-10(2)16-12(6-20-23-16)17(26)27-7-15(25)22-13-5-11(18)3-4-14(13)24-9-19-8-21-24/h3-6,8-10H,7H2,1-2H3,(H,20,23)(H,22,25).
What are the key properties of [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate?
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 388.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 55665409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).