8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C15H21N5O2S — CID 97469193

IUPAC8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H21N5O2S/c1-13-4-5-14-12-20(23(2,21)22)11-9-18(15(14)17-13)8-10-19-7-3-6-16-19/h3-7H,8-12H2,1-2H3
InChIKeyXCGRZBBOHDZOBO-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.87
Rot. Bonds4

About 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97469193) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97469193
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCc1ccc2c(n1)N(CCn1cccn1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C15H21N5O2S/c1-13-4-5-14-12-20(23(2,21)22)11-9-18(15(14)17-13)8-10-19-7-3-6-16-19/h3-7H,8-12H2,1-2H3
InChIKeyXCGRZBBOHDZOBO-UHFFFAOYSA-N
XLogP0.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97469193) is 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is Cc1ccc2c(n1)N(CCn1cccn1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is XCGRZBBOHDZOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-13-4-5-14-12-20(23(2,21)22)11-9-18(15(14)17-13)8-10-19-7-3-6-16-19/h3-7H,8-12H2,1-2H3.
What are the key properties of 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 335.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97469193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).