[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate

C30H31N5O6S — CID 130276513

IUPAC[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate
SMILESCc1cc(-c2cnn3c(OC(=O)NCC4CCOCC4)cc(S(=O)(=O)c4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H31N5O6S/c1-19-15-21(7-10-24(19)29(36)33-22-8-9-22)25-18-32-35-27(41-30(37)31-17-20-11-13-40-14-12-20)16-26(34-28(25)35)42(38,39)23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22H,8-9,11-14,17H2,1H3,(H,31,37)(H,33,36)
InChIKeyZBCDRRNCHYQEOX-UHFFFAOYSA-N
MW589.67 g/mol
LogP3.94
Rot. Bonds8

About [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate

[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate (PubChem CID 130276513) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate
PubChem CID130276513
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate
SMILESCc1cc(-c2cnn3c(OC(=O)NCC4CCOCC4)cc(S(=O)(=O)c4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H31N5O6S/c1-19-15-21(7-10-24(19)29(36)33-22-8-9-22)25-18-32-35-27(41-30(37)31-17-20-11-13-40-14-12-20)16-26(34-28(25)35)42(38,39)23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22H,8-9,11-14,17H2,1H3,(H,31,37)(H,33,36)
InChIKeyZBCDRRNCHYQEOX-UHFFFAOYSA-N
XLogP3.94
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate (CID 130276513) is [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate is Cc1cc(-c2cnn3c(OC(=O)NCC4CCOCC4)cc(S(=O)(=O)c4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate?
The InChIKey is ZBCDRRNCHYQEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-19-15-21(7-10-24(19)29(36)33-22-8-9-22)25-18-32-35-27(41-30(37)31-17-20-11-13-40-14-12-20)16-26(34-28(25)35)42(38,39)23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22H,8-9,11-14,17H2,1H3,(H,31,37)(H,33,36).
What are the key properties of [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate?
[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate has a molecular weight of 589.67 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 130276513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).