2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C21H27N3O2S — CID 55568706

IUPAC2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(C)CCN(CC(=O)N1N=C(c2cccs2)CC1c1ccco1)C1CC1
InChIInChI=1S/C21H27N3O2S/c1-15(2)9-10-23(16-7-8-16)14-21(25)24-18(19-5-3-11-26-19)13-17(22-24)20-6-4-12-27-20/h3-6,11-12,15-16,18H,7-10,13-14H2,1-2H3
InChIKeyAXPYOYRLBSYARB-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.53
Rot. Bonds8

About 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 55568706) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID55568706
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(C)CCN(CC(=O)N1N=C(c2cccs2)CC1c1ccco1)C1CC1
InChIInChI=1S/C21H27N3O2S/c1-15(2)9-10-23(16-7-8-16)14-21(25)24-18(19-5-3-11-26-19)13-17(22-24)20-6-4-12-27-20/h3-6,11-12,15-16,18H,7-10,13-14H2,1-2H3
InChIKeyAXPYOYRLBSYARB-UHFFFAOYSA-N
XLogP4.53
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129270
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 55315409
2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826679
2-chloro-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7128484
2-[2,2-dimethoxyethyl(3-hydroxypropyl)amino]-1-[(3R)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 97262566
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(2-phenoxyethyl)amino]ethanone
CID 55354658
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 86825174
ethyl 2-[[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methoxyethyl)amino]acetate
CID 47825233
2-(2-fluorophenyl)sulfanyl-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 16520332
3-[2-[(3S)-3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 40803862
1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-hydroxyphenyl)sulfanylethanone
CID 167748812
[2-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 55317113

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 55568706) is 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(C)CCN(CC(=O)N1N=C(c2cccs2)CC1c1ccco1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is AXPYOYRLBSYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15(2)9-10-23(16-7-8-16)14-21(25)24-18(19-5-3-11-26-19)13-17(22-24)20-6-4-12-27-20/h3-6,11-12,15-16,18H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 385.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 55568706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).