4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

C17H15ClN5O3- — CID 140811378

IUPAC4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)[O-])n1
InChIInChI=1S/C17H16ClN5O3/c1-22-10-14(15(21-22)17(25)26)20-16(24)12-4-2-3-11(7-12)13-8-19-23(9-13)6-5-18/h2-4,7-10H,5-6H2,1H3,(H,20,24)(H,25,26)/p-1
InChIKeyRWKNUPDOZXWJML-UHFFFAOYSA-M
MW372.79 g/mol
LogP1.14
Rot. Bonds6

About 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate

4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (PubChem CID 140811378) has the molecular formula C17H15ClN5O3- and a molecular weight of 372.79 g/mol. Its IUPAC name is 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
PubChem CID140811378
Molecular FormulaC17H15ClN5O3-
Molecular Weight372.79 g/mol
Exact Mass372.09
IUPAC Name4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate
SMILESCn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)[O-])n1
InChIInChI=1S/C17H16ClN5O3/c1-22-10-14(15(21-22)17(25)26)20-16(24)12-4-2-3-11(7-12)13-8-19-23(9-13)6-5-18/h2-4,7-10H,5-6H2,1H3,(H,20,24)(H,25,26)/p-1
InChIKeyRWKNUPDOZXWJML-UHFFFAOYSA-M
XLogP1.14
TPSA104.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The IUPAC name of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate (CID 140811378) is 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is Cn1cc(NC(=O)c2cccc(-c3cnn(CCCl)c3)c2)c(C(=O)[O-])n1.
What is the InChIKey of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
The InChIKey is RWKNUPDOZXWJML-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClN5O3/c1-22-10-14(15(21-22)17(25)26)20-16(24)12-4-2-3-11(7-12)13-8-19-23(9-13)6-5-18/h2-4,7-10H,5-6H2,1H3,(H,20,24)(H,25,26)/p-1.
What are the key properties of 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate?
4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate has a molecular weight of 372.79 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 140811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).