3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid

C30H25Cl2N11O3 — CID 159391663

IUPAC3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(=O)O.Cc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(N)=O
InChIInChI=1S/C15H13ClN6O.C15H12ClN5O2/c1-8-2-3-9(16)6-12(8)22-13(14(17)23)7-11(21-22)10-4-5-19-15(18)20-10;1-8-2-3-9(16)6-12(8)21-13(14(22)23)7-11(20-21)10-4-5-18-15(17)19-10/h2-7H,1H3,(H2,17,23)(H2,18,19,20);2-7H,1H3,(H,22,23)(H2,17,18,19)
InChIKeyLMEPJNLHLAVYRG-UHFFFAOYSA-N
MW658.51 g/mol
LogP4.54
Rot. Bonds6

About 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid

3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 159391663) has the molecular formula C30H25Cl2N11O3 and a molecular weight of 658.51 g/mol. Its IUPAC name is 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID159391663
Molecular FormulaC30H25Cl2N11O3
Molecular Weight658.51 g/mol
Exact Mass657.15
IUPAC Name3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(=O)O.Cc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(N)=O
InChIInChI=1S/C15H13ClN6O.C15H12ClN5O2/c1-8-2-3-9(16)6-12(8)22-13(14(17)23)7-11(21-22)10-4-5-19-15(18)20-10;1-8-2-3-9(16)6-12(8)21-13(14(22)23)7-11(20-21)10-4-5-18-15(17)19-10/h2-7H,1H3,(H2,17,23)(H2,18,19,20);2-7H,1H3,(H,22,23)(H2,17,18,19)
InChIKeyLMEPJNLHLAVYRG-UHFFFAOYSA-N
XLogP4.54
TPSA219.63 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.51
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid (CID 159391663) is 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid is Cc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(=O)O.Cc1ccc(Cl)cc1-n1nc(-c2ccnc(N)n2)cc1C(N)=O.
What is the InChIKey of 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is LMEPJNLHLAVYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O.C15H12ClN5O2/c1-8-2-3-9(16)6-12(8)22-13(14(17)23)7-11(21-22)10-4-5-19-15(18)20-10;1-8-2-3-9(16)6-12(8)21-13(14(22)23)7-11(20-21)10-4-5-18-15(17)19-10/h2-7H,1H3,(H2,17,23)(H2,18,19,20);2-7H,1H3,(H,22,23)(H2,17,18,19).
What are the key properties of 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid?
3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid has a molecular weight of 658.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxamide;3-(2-aminopyrimidin-4-yl)-1-(5-chloro-2-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 159391663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).