1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid

C25H28ClN5O5 — CID 67153505

IUPAC1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid
SMILESCN(C)CCCOc1cccc(-c2cc(C(=O)N3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1.O=CO
InChIInChI=1S/C24H26ClN5O3.CH2O2/c1-28(2)10-5-11-33-20-9-3-6-17(12-20)22-14-21(24(32)29-15-23(31)26-16-29)27-30(22)19-8-4-7-18(25)13-19;2-1-3/h3-4,6-9,12-14H,5,10-11,15-16H2,1-2H3,(H,26,31);1H,(H,2,3)
InChIKeyFEKIBDVJUZHIID-UHFFFAOYSA-N
MW513.98 g/mol
LogP2.75
Rot. Bonds8

About 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid

1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid (PubChem CID 67153505) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid
PubChem CID67153505
Molecular FormulaC25H28ClN5O5
Molecular Weight513.98 g/mol
Exact Mass513.18
IUPAC Name1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid
SMILESCN(C)CCCOc1cccc(-c2cc(C(=O)N3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1.O=CO
InChIInChI=1S/C24H26ClN5O3.CH2O2/c1-28(2)10-5-11-33-20-9-3-6-17(12-20)22-14-21(24(32)29-15-23(31)26-16-29)27-30(22)19-8-4-7-18(25)13-19;2-1-3/h3-4,6-9,12-14H,5,10-11,15-16H2,1-2H3,(H,26,31);1H,(H,2,3)
InChIKeyFEKIBDVJUZHIID-UHFFFAOYSA-N
XLogP2.75
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-chlorophenyl)-5-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277357
1-[1-(3-chlorophenyl)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277368
1-[1-(3-chlorophenyl)-5-(3-phenylmethoxyphenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610665
1-[1-(3-bromophenyl)-5-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174625208
1-[5-(3-chloro-5-fluorophenyl)-1-pyridin-2-ylpyrazole-3-carbonyl]imidazolidin-4-one
CID 71576484
1-[1-(3-chlorophenyl)-5-(3,5-difluorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174717759
4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione
CID 66083524
(7S)-N-[3-(3-chlorophenoxy)propyl]-7-hydroxy-N-methyl-4-oxo-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 126444870
1-[5-(3-chloro-5-fluorophenyl)-1-(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidine-4-carbaldehyde
CID 174610658
lithium;1-[1,5-bis(3-chlorophenyl)pyrazole-3-carbonyl]imidazolidin-4-one;1,5-bis(3-chlorophenyl)pyrazole-3-carboxylic acid;1-(3-chlorophenyl)ethanone;(Z)-1-(3-chlorophenyl)-3-ethoxy-3-oxoprop-1-en-1-olate;(3-chlorophenyl)methanamine;diethyl oxalate;ethyl 1,5-bis(3-chlorophenyl)pyrazole-3-carboxylate;imidazolidin-4-one;methane
CID 161322907
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574656

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid (CID 67153505) is 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid is CN(C)CCCOc1cccc(-c2cc(C(=O)N3CNC(=O)C3)nn2-c2cccc(Cl)c2)c1.O=CO.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid?
The InChIKey is FEKIBDVJUZHIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3.CH2O2/c1-28(2)10-5-11-33-20-9-3-6-17(12-20)22-14-21(24(32)29-15-23(31)26-16-29)27-30(22)19-8-4-7-18(25)13-19;2-1-3/h3-4,6-9,12-14H,5,10-11,15-16H2,1-2H3,(H,26,31);1H,(H,2,3).
What are the key properties of 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid?
1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid has a molecular weight of 513.98 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-[3-[3-(dimethylamino)propoxy]phenyl]pyrazole-3-carbonyl]imidazolidin-4-one;formic acid is sourced from PubChem (CID 67153505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).