(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone

C20H22N4OS — CID 78769505

IUPAC(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
SMILESCN1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C20H22N4OS/c1-22-10-6-11-23(13-12-22)20(25)17-15-24(16-7-3-2-4-8-16)21-19(17)18-9-5-14-26-18/h2-5,7-9,14-15H,6,10-13H2,1H3
InChIKeyPPSJQSMPOZVINF-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.38
Rot. Bonds3

About (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone (PubChem CID 78769505) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
PubChem CID78769505
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
SMILESCN1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C20H22N4OS/c1-22-10-6-11-23(13-12-22)20(25)17-15-24(16-7-3-2-4-8-16)21-19(17)18-9-5-14-26-18/h2-5,7-9,14-15H,6,10-13H2,1H3
InChIKeyPPSJQSMPOZVINF-UHFFFAOYSA-N
XLogP3.38
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 7677674
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(4-aminopiperidin-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 119375478
(3S)-1-(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113520
[3-(methylamino)piperidin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone;hydrochloride
CID 119491605
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 55516612
N-cyclopropyl-2-[4-(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)piperazin-1-yl]acetamide
CID 17491792
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 75835258
N-[1-(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 46565675
[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 134056723
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 55525256
N-ethyl-N,1-diphenyl-3-thiophen-2-ylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone (CID 78769505) is (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone is CN1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
The InChIKey is PPSJQSMPOZVINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-22-10-6-11-23(13-12-22)20(25)17-15-24(16-7-3-2-4-8-16)21-19(17)18-9-5-14-26-18/h2-5,7-9,14-15H,6,10-13H2,1H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone has a molecular weight of 366.49 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 78769505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).