N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21ClFN7O3S — CID 90272348

IUPACN-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H21ClFN7O3S/c1-35(33,34)29-9-5-14(6-10-29)18-12-20(31(28-18)19-4-3-15(23)11-17(19)24)27-22(32)16-13-26-30-8-2-7-25-21(16)30/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,27,32)
InChIKeyIZNXCEULEJKHTD-UHFFFAOYSA-N
MW517.97 g/mol
LogP3.10
Rot. Bonds5

About N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90272348) has the molecular formula C22H21ClFN7O3S and a molecular weight of 517.97 g/mol. Its IUPAC name is N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90272348
Molecular FormulaC22H21ClFN7O3S
Molecular Weight517.97 g/mol
Exact Mass517.11
IUPAC NameN-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C22H21ClFN7O3S/c1-35(33,34)29-9-5-14(6-10-29)18-12-20(31(28-18)19-4-3-15(23)11-17(19)24)27-22(32)16-13-26-30-8-2-7-25-21(16)30/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,27,32)
InChIKeyIZNXCEULEJKHTD-UHFFFAOYSA-N
XLogP3.10
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90272348) is N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)N1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IZNXCEULEJKHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O3S/c1-35(33,34)29-9-5-14(6-10-29)18-12-20(31(28-18)19-4-3-15(23)11-17(19)24)27-22(32)16-13-26-30-8-2-7-25-21(16)30/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,27,32).
What are the key properties of N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.97 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90272348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).