1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea

C26H21Cl2N5O3 — CID 98414723

IUPAC1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(N2N=C3CCN(C(=O)c4ccccc4)C[C@@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2N5O3/c27-21-11-8-18(14-22(21)28)30-26(36)29-17-6-9-19(10-7-17)33-25(35)20-15-32(13-12-23(20)31-33)24(34)16-4-2-1-3-5-16/h1-11,14,20H,12-13,15H2,(H2,29,30,36)/t20-/m0/s1
InChIKeyPVLAUVGDKJTBSU-FQEVSTJZSA-N
MW522.39 g/mol
LogP5.50
Rot. Bonds4

About 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea

1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 98414723) has the molecular formula C26H21Cl2N5O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID98414723
Molecular FormulaC26H21Cl2N5O3
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC Name1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(N2N=C3CCN(C(=O)c4ccccc4)C[C@@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2N5O3/c27-21-11-8-18(14-22(21)28)30-26(36)29-17-6-9-19(10-7-17)33-25(35)20-15-32(13-12-23(20)31-33)24(34)16-4-2-1-3-5-16/h1-11,14,20H,12-13,15H2,(H2,29,30,36)/t20-/m0/s1
InChIKeyPVLAUVGDKJTBSU-FQEVSTJZSA-N
XLogP5.50
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide
CID 42728762
N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
CID 42729911
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 1056355
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
1-(3,4-dichlorophenyl)-3-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-piperidin-1-ylphenyl]urea
CID 5062114
1-(3,4-dichlorophenyl)-3-(1-phenyl-4,5-dihydroimidazol-2-yl)urea
CID 11046301
1-(1-benzyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(3,4-dichlorophenyl)urea
CID 30376488
1-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-(4-chlorophenyl)urea
CID 30372487
6-(4-chlorobenzoyl)-3-(dimethylamino)-2-hydroxy-4a,5,7,8-tetrahydro-2H-pyrido[4,3-d]pyrimidin-4-one
CID 91334565
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373
1-(3,4-dichlorobenzoyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 55630854
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-phenylurea
CID 46384404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea (CID 98414723) is 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1ccc(N2N=C3CCN(C(=O)c4ccccc4)C[C@@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is PVLAUVGDKJTBSU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21Cl2N5O3/c27-21-11-8-18(14-22(21)28)30-26(36)29-17-6-9-19(10-7-17)33-25(35)20-15-32(13-12-23(20)31-33)24(34)16-4-2-1-3-5-16/h1-11,14,20H,12-13,15H2,(H2,29,30,36)/t20-/m0/s1.
What are the key properties of 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 522.39 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aS)-5-benzoyl-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 98414723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).