N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H14ClN6O+ — CID 135566776

IUPACN-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(NC(=O)c2cnn3cccnc23)[n+](-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C17H13ClN6O/c1-11-8-15(24(22-11)13-5-2-4-12(18)9-13)21-17(25)14-10-20-23-7-3-6-19-16(14)23/h2-10H,1H3,(H,21,22,25)/p+1
InChIKeyBUTOIRYWGQUTBR-UHFFFAOYSA-O
MW353.79 g/mol
LogP2.55
Rot. Bonds3

About N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135566776) has the molecular formula C17H14ClN6O+ and a molecular weight of 353.79 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135566776
Molecular FormulaC17H14ClN6O+
Molecular Weight353.79 g/mol
Exact Mass353.09
IUPAC NameN-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(NC(=O)c2cnn3cccnc23)[n+](-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C17H13ClN6O/c1-11-8-15(24(22-11)13-5-2-4-12(18)9-13)21-17(25)14-10-20-23-7-3-6-19-16(14)23/h2-10H,1H3,(H,21,22,25)/p+1
InChIKeyBUTOIRYWGQUTBR-UHFFFAOYSA-O
XLogP2.55
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135566776) is N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(NC(=O)c2cnn3cccnc23)[n+](-c2cccc(Cl)c2)[nH]1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BUTOIRYWGQUTBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClN6O/c1-11-8-15(24(22-11)13-5-2-4-12(18)9-13)21-17(25)14-10-20-23-7-3-6-19-16(14)23/h2-10H,1H3,(H,21,22,25)/p+1.
What are the key properties of N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 353.79 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methyl-1H-pyrazol-2-ium-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135566776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).