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

C22H24N8O4S — CID 66556295

IUPACN-[1-[5-(hydroxymethyl)-2-pyridinyl]-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(CO)cn3)n2)CC1
InChIInChI=1S/C22H24N8O4S/c1-35(33,34)28-9-5-16(6-10-28)18-11-20(30(27-18)19-4-3-15(14-31)12-24-19)26-22(32)17-13-25-29-8-2-7-23-21(17)29/h2-4,7-8,11-13,16,31H,5-6,9-10,14H2,1H3,(H,26,32)
InChIKeyBBNQVPBCIURADA-UHFFFAOYSA-N
MW496.55 g/mol
LogP1.19
Rot. Bonds6

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

N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66556295) has the molecular formula C22H24N8O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66556295
Molecular FormulaC22H24N8O4S
Molecular Weight496.55 g/mol
Exact Mass496.16
IUPAC NameN-[1-[5-(hydroxymethyl)-2-pyridinyl]-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(CO)cn3)n2)CC1
InChIInChI=1S/C22H24N8O4S/c1-35(33,34)28-9-5-16(6-10-28)18-11-20(30(27-18)19-4-3-15(14-31)12-24-19)26-22(32)17-13-25-29-8-2-7-23-21(17)29/h2-4,7-8,11-13,16,31H,5-6,9-10,14H2,1H3,(H,26,32)
InChIKeyBBNQVPBCIURADA-UHFFFAOYSA-N
XLogP1.19
TPSA147.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66556295) is N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[5-(hydroxymethyl)-2-pyridinyl]-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(CO)cn3)n2)CC1.
What is the InChIKey of N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BBNQVPBCIURADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O4S/c1-35(33,34)28-9-5-16(6-10-28)18-11-20(30(27-18)19-4-3-15(14-31)12-24-19)26-22(32)17-13-25-29-8-2-7-23-21(17)29/h2-4,7-8,11-13,16,31H,5-6,9-10,14H2,1H3,(H,26,32).
What are the key properties of N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(hydroxymethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66556295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).