[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

C21H21ClN3O3+ — CID 8918753

IUPAC[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccco1
InChIInChI=1S/C21H20ClN3O3/c1-14(19-4-2-10-27-19)23-13-21(26)25-18(20-5-3-11-28-20)12-17(24-25)15-6-8-16(22)9-7-15/h2-11,14,18,23H,12-13H2,1H3/p+1/t14-,18-/m0/s1
InChIKeyHIVPQVITDOXBCM-KSSFIOAISA-O
MW398.87 g/mol
LogP3.53
Rot. Bonds6

About [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (PubChem CID 8918753) has the molecular formula C21H21ClN3O3+ and a molecular weight of 398.87 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
PubChem CID8918753
Molecular FormulaC21H21ClN3O3+
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccco1
InChIInChI=1S/C21H20ClN3O3/c1-14(19-4-2-10-27-19)23-13-21(26)25-18(20-5-3-11-28-20)12-17(24-25)15-6-8-16(22)9-7-15/h2-11,14,18,23H,12-13H2,1H3/p+1/t14-,18-/m0/s1
InChIKeyHIVPQVITDOXBCM-KSSFIOAISA-O
XLogP3.53
TPSA75.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylphenoxy)ethanone
CID 7777998
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358
[(2R)-1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782501
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 8007976
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772331
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 18273285
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium (CID 8918753) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium.
What is the SMILES notation for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is C[C@H]([NH2+]CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccco1.
What is the InChIKey of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
The InChIKey is HIVPQVITDOXBCM-KSSFIOAISA-O. The full InChI is InChI=1S/C21H20ClN3O3/c1-14(19-4-2-10-27-19)23-13-21(26)25-18(20-5-3-11-28-20)12-17(24-25)15-6-8-16(22)9-7-15/h2-11,14,18,23H,12-13H2,1H3/p+1/t14-,18-/m0/s1.
What are the key properties of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium?
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium has a molecular weight of 398.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium is sourced from PubChem (CID 8918753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).