[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

C19H19ClN4OS — CID 91887606

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C19H19ClN4OS/c20-15-6-4-14(5-7-15)16-13-18(22-21-16)23-8-2-9-24(11-10-23)19(25)17-3-1-12-26-17/h1,3-7,12-13H,2,8-11H2,(H,21,22)
InChIKeyKNFNKJMYGLNABD-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.14
Rot. Bonds3

About [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (PubChem CID 91887606) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
PubChem CID91887606
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C19H19ClN4OS/c20-15-6-4-14(5-7-15)16-13-18(22-21-16)23-8-2-9-24(11-10-23)19(25)17-3-1-12-26-17/h1,3-7,12-13H,2,8-11H2,(H,21,22)
InChIKeyKNFNKJMYGLNABD-UHFFFAOYSA-N
XLogP4.14
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 91887616
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 91887630
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
(3-bromophenyl)-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75527324
1-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 91904679
[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(5-methylthiophen-2-yl)methanone
CID 91887654
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
CID 75527295
[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7292425
1-[4-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 53180956

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone (CID 91887606) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
The InChIKey is KNFNKJMYGLNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c20-15-6-4-14(5-7-15)16-13-18(22-21-16)23-8-2-9-24(11-10-23)19(25)17-3-1-12-26-17/h1,3-7,12-13H,2,8-11H2,(H,21,22).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone has a molecular weight of 386.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 91887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).