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

C22H22N6O3S — CID 66555619

IUPACN-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCS(=O)(=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C22H22N6O3S/c1-15-3-5-17(6-4-15)28-20(13-19(26-28)16-7-11-32(30,31)12-8-16)25-22(29)18-14-24-27-10-2-9-23-21(18)27/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H,25,29)
InChIKeyOIWHKBQWMQYQDP-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.77
Rot. Bonds4

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

N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66555619) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66555619
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCS(=O)(=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C22H22N6O3S/c1-15-3-5-17(6-4-15)28-20(13-19(26-28)16-7-11-32(30,31)12-8-16)25-22(29)18-14-24-27-10-2-9-23-21(18)27/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H,25,29)
InChIKeyOIWHKBQWMQYQDP-UHFFFAOYSA-N
XLogP2.77
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66555619) is N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCS(=O)(=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OIWHKBQWMQYQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-15-3-5-17(6-4-15)28-20(13-19(26-28)16-7-11-32(30,31)12-8-16)25-22(29)18-14-24-27-10-2-9-23-21(18)27/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H,25,29).
What are the key properties of N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothian-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66555619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).