N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H18N10O2 — CID 66851747

IUPACN-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C#N)cc1-c1nn(Cc2nncn2C)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C22H18N10O2/c1-30-13-25-28-19(30)12-31-11-17(20(29-31)15-8-14(9-23)4-5-18(15)34-2)27-22(33)16-10-26-32-7-3-6-24-21(16)32/h3-8,10-11,13H,12H2,1-2H3,(H,27,33)
InChIKeyDNAVEOJHRAGDMN-UHFFFAOYSA-N
MW454.45 g/mol
LogP1.90
Rot. Bonds6

About N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66851747) has the molecular formula C22H18N10O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66851747
Molecular FormulaC22H18N10O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C#N)cc1-c1nn(Cc2nncn2C)cc1NC(=O)c1cnn2cccnc12
InChIInChI=1S/C22H18N10O2/c1-30-13-25-28-19(30)12-31-11-17(20(29-31)15-8-14(9-23)4-5-18(15)34-2)27-22(33)16-10-26-32-7-3-6-24-21(16)32/h3-8,10-11,13H,12H2,1-2H3,(H,27,33)
InChIKeyDNAVEOJHRAGDMN-UHFFFAOYSA-N
XLogP1.90
TPSA140.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66851747) is N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C#N)cc1-c1nn(Cc2nncn2C)cc1NC(=O)c1cnn2cccnc12.
What is the InChIKey of N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DNAVEOJHRAGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N10O2/c1-30-13-25-28-19(30)12-31-11-17(20(29-31)15-8-14(9-23)4-5-18(15)34-2)27-22(33)16-10-26-32-7-3-6-24-21(16)32/h3-8,10-11,13H,12H2,1-2H3,(H,27,33).
What are the key properties of N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyano-2-methoxyphenyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66851747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).