1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

C16H14Cl2N6O3 — CID 19470745

IUPAC1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H14Cl2N6O3/c17-11-2-1-10(7-12(11)18)8-24-9-19-16(22-24)20-14(25)4-6-23-5-3-13(21-23)15(26)27/h1-3,5,7,9H,4,6,8H2,(H,26,27)(H,20,22,25)
InChIKeyWCDSRZJMOWXTTC-UHFFFAOYSA-N
MW409.23 g/mol
LogP2.56
Rot. Bonds7

About 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470745) has the molecular formula C16H14Cl2N6O3 and a molecular weight of 409.23 g/mol. Its IUPAC name is 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470745
Molecular FormulaC16H14Cl2N6O3
Molecular Weight409.23 g/mol
Exact Mass408.05
IUPAC Name1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1ccc(C(=O)O)n1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H14Cl2N6O3/c17-11-2-1-10(7-12(11)18)8-24-9-19-16(22-24)20-14(25)4-6-23-5-3-13(21-23)15(26)27/h1-3,5,7,9H,4,6,8H2,(H,26,27)(H,20,22,25)
InChIKeyWCDSRZJMOWXTTC-UHFFFAOYSA-N
XLogP2.56
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555892
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279736
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275709
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524688
1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 103038432
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516658

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470745) is 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is O=C(CCn1ccc(C(=O)O)n1)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is WCDSRZJMOWXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O3/c17-11-2-1-10(7-12(11)18)8-24-9-19-16(22-24)20-14(25)4-6-23-5-3-13(21-23)15(26)27/h1-3,5,7,9H,4,6,8H2,(H,26,27)(H,20,22,25).
What are the key properties of 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 409.23 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).