N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H28N8O3S — CID 90275595

IUPACN-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)Cc4noc5ccccc45)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C30H28N8O3S/c1-20-7-9-22(10-8-20)38-28(33-30(39)24-18-32-37-14-4-13-31-29(24)37)17-25(34-38)21-11-15-36(16-12-21)42(40)19-26-23-5-2-3-6-27(23)41-35-26/h2-10,13-14,17-18,21H,11-12,15-16,19H2,1H3,(H,33,39)
InChIKeyONVHOXOVXYATQL-UHFFFAOYSA-N
MW580.67 g/mol
LogP4.66
Rot. Bonds7

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

N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275595) has the molecular formula C30H28N8O3S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90275595
Molecular FormulaC30H28N8O3S
Molecular Weight580.67 g/mol
Exact Mass580.20
IUPAC NameN-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)Cc4noc5ccccc45)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C30H28N8O3S/c1-20-7-9-22(10-8-20)38-28(33-30(39)24-18-32-37-14-4-13-31-29(24)37)17-25(34-38)21-11-15-36(16-12-21)42(40)19-26-23-5-2-3-6-27(23)41-35-26/h2-10,13-14,17-18,21H,11-12,15-16,19H2,1H3,(H,33,39)
InChIKeyONVHOXOVXYATQL-UHFFFAOYSA-N
XLogP4.66
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275595) is N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)Cc4noc5ccccc45)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ONVHOXOVXYATQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O3S/c1-20-7-9-22(10-8-20)38-28(33-30(39)24-18-32-37-14-4-13-31-29(24)37)17-25(34-38)21-11-15-36(16-12-21)42(40)19-26-23-5-2-3-6-27(23)41-35-26/h2-10,13-14,17-18,21H,11-12,15-16,19H2,1H3,(H,33,39).
What are the key properties of N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1,2-benzoxazol-3-ylmethylsulfinyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).