N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H24N6O3S — CID 90272325

IUPACN-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C26H24N6O3S/c1-17(2)36(34,35)21-11-7-19(8-12-21)23-15-24(32(30-23)20-9-5-18(3)6-10-20)29-26(33)22-16-28-31-14-4-13-27-25(22)31/h4-17H,1-3H3,(H,29,33)
InChIKeyUEDVKXDNDFTIMN-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.32
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90272325) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90272325
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC NameN-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C26H24N6O3S/c1-17(2)36(34,35)21-11-7-19(8-12-21)23-15-24(32(30-23)20-9-5-18(3)6-10-20)29-26(33)22-16-28-31-14-4-13-27-25(22)31/h4-17H,1-3H3,(H,29,33)
InChIKeyUEDVKXDNDFTIMN-UHFFFAOYSA-N
XLogP4.32
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90272325) is N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(-c3ccc(S(=O)(=O)C(C)C)cc3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UEDVKXDNDFTIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-17(2)36(34,35)21-11-7-19(8-12-21)23-15-24(32(30-23)20-9-5-18(3)6-10-20)29-26(33)22-16-28-31-14-4-13-27-25(22)31/h4-17H,1-3H3,(H,29,33).
What are the key properties of N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-(4-propan-2-ylsulfonylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90272325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).