2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile

C18H17N5O3S — CID 143539155

IUPAC2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2C2=CC=NC(S(C)(=O)=O)C=N2)c1
InChIInChI=1S/C18H17N5O3S/c1-12-7-13(9-14(24)8-12)18-15(11-23(22-18)6-4-19)16-3-5-20-17(10-21-16)27(2,25)26/h3,5,7-11,17,24H,6H2,1-2H3
InChIKeyKFLRBFZGBQFYBA-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.95
Rot. Bonds4

About 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile

2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile (PubChem CID 143539155) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile
PubChem CID143539155
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2C2=CC=NC(S(C)(=O)=O)C=N2)c1
InChIInChI=1S/C18H17N5O3S/c1-12-7-13(9-14(24)8-12)18-15(11-23(22-18)6-4-19)16-3-5-20-17(10-21-16)27(2,25)26/h3,5,7-11,17,24H,6H2,1-2H3
InChIKeyKFLRBFZGBQFYBA-UHFFFAOYSA-N
XLogP1.95
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile (CID 143539155) is 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2C2=CC=NC(S(C)(=O)=O)C=N2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile?
The InChIKey is KFLRBFZGBQFYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-7-13(9-14(24)8-12)18-15(11-23(22-18)6-4-19)16-3-5-20-17(10-21-16)27(2,25)26/h3,5,7-11,17,24H,6H2,1-2H3.
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile has a molecular weight of 383.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-(2-methylsulfonyl-2H-1,4-diazepin-5-yl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 143539155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).