2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one

C28H31Cl2N5O3S — CID 137104421

IUPAC2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\CC(=O)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C28H31Cl2N5O3S/c1-17(26-18(2)32-35(28(26)38)20-5-6-21(29)22(30)15-20)31-16-23(36)24-7-8-25(39-24)27(37)34-13-9-19(10-14-34)33-11-3-4-12-33/h5-8,15,19,32H,3-4,9-14,16H2,1-2H3/b31-17+
InChIKeyHNAUQUYZYSSIKY-KBVAKVRCSA-N
MW588.56 g/mol
LogP5.23
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one

2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 137104421) has the molecular formula C28H31Cl2N5O3S and a molecular weight of 588.56 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
PubChem CID137104421
Molecular FormulaC28H31Cl2N5O3S
Molecular Weight588.56 g/mol
Exact Mass587.15
IUPAC Name2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\CC(=O)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C28H31Cl2N5O3S/c1-17(26-18(2)32-35(28(26)38)20-5-6-21(29)22(30)15-20)31-16-23(36)24-7-8-25(39-24)27(37)34-13-9-19(10-14-34)33-11-3-4-12-33/h5-8,15,19,32H,3-4,9-14,16H2,1-2H3/b31-17+
InChIKeyHNAUQUYZYSSIKY-KBVAKVRCSA-N
XLogP5.23
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide
CID 137146831
2-(4-tert-butylphenyl)-5-methyl-4-[C-methyl-N-[2-[5-(3-methylbutanoyl)thiophen-2-yl]-2-oxoethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 137099930
N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophene-2-carboxamide
CID 76597814
(5-amino-2-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61140481
(5-methyl-1H-pyrazol-4-yl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 62065172
5-methyl-2-(4-piperidin-1-ylpiperidine-1-carbonyl)thieno[3,2-c]quinolin-4-one
CID 20857497
[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 152952372
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56550904
[4-[10-[(3,4-dichlorophenyl)methyl]-7-azaspiro[4.5]decan-7-yl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 59265890
(6-chloro-3-pyridinyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61045525
1-(3,4-dichlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 86896761
1-[1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propan-1-one
CID 147567227

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one (CID 137104421) is 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\CC(=O)c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is HNAUQUYZYSSIKY-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H31Cl2N5O3S/c1-17(26-18(2)32-35(28(26)38)20-5-6-21(29)22(30)15-20)31-16-23(36)24-7-8-25(39-24)27(37)34-13-9-19(10-14-34)33-11-3-4-12-33/h5-8,15,19,32H,3-4,9-14,16H2,1-2H3/b31-17+.
What are the key properties of 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one?
2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 588.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 137104421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).