1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane

C17H25N5O2S — CID 131923335

IUPAC1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCCn1cc(S(=O)(=O)N2CCCN(c3ccncc3C)CC2)cn1
InChIInChI=1S/C17H25N5O2S/c1-3-7-21-14-16(13-19-21)25(23,24)22-9-4-8-20(10-11-22)17-5-6-18-12-15(17)2/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeyIHTGPXRGKQKBAL-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.90
Rot. Bonds5

About 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 131923335) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID131923335
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCCCn1cc(S(=O)(=O)N2CCCN(c3ccncc3C)CC2)cn1
InChIInChI=1S/C17H25N5O2S/c1-3-7-21-14-16(13-19-21)25(23,24)22-9-4-8-20(10-11-22)17-5-6-18-12-15(17)2/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeyIHTGPXRGKQKBAL-UHFFFAOYSA-N
XLogP1.90
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 131923335) is 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane is CCCn1cc(S(=O)(=O)N2CCCN(c3ccncc3C)CC2)cn1.
What is the InChIKey of 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is IHTGPXRGKQKBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-3-7-21-14-16(13-19-21)25(23,24)22-9-4-8-20(10-11-22)17-5-6-18-12-15(17)2/h5-6,12-14H,3-4,7-11H2,1-2H3.
What are the key properties of 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 363.49 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pyridinyl)-4-(1-propylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 131923335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).