N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22N6O3 — CID 66555957

IUPACN-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C25H22N6O3/c1-16-5-8-18(9-6-16)31-23(28-25(32)19-15-27-30-12-4-11-26-24(19)30)14-20(29-31)17-7-10-21(33-2)22(13-17)34-3/h4-15H,1-3H3,(H,28,32)
InChIKeyMFLVQYMBSDNMJL-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.16
Rot. Bonds6

About N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66555957) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66555957
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C25H22N6O3/c1-16-5-8-18(9-6-16)31-23(28-25(32)19-15-27-30-12-4-11-26-24(19)30)14-20(29-31)17-7-10-21(33-2)22(13-17)34-3/h4-15H,1-3H3,(H,28,32)
InChIKeyMFLVQYMBSDNMJL-UHFFFAOYSA-N
XLogP4.16
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66555957) is N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MFLVQYMBSDNMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-16-5-8-18(9-6-16)31-23(28-25(32)19-15-27-30-12-4-11-26-24(19)30)14-20(29-31)17-7-10-21(33-2)22(13-17)34-3/h4-15H,1-3H3,(H,28,32).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66555957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).