CID 173090763

C33H38ClN5O6 — CID 173090763

IUPAC—
SMILESCCN(CC)c1ccc(C(=C2C(=O)N(c3ccccc3)N(C)C2C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C33H37N5O2.ClHO4/c1-7-36(8-2)26-21-19-25(20-22-26)31(29-23(3)34(5)37(32(29)39)27-15-11-9-12-16-27)30-24(4)35(6)38(33(30)40)28-17-13-10-14-18-28;2-1(3,4)5/h9-23H,7-8H2,1-6H3;(H,2,3,4,5)
InChIKeyPRJRBWNRPMRTKL-UHFFFAOYSA-N
MW636.15 g/mol
LogP1.29
Rot. Bonds7

About CID 173090763

CID 173090763 (PubChem CID 173090763) has the molecular formula C33H38ClN5O6 and a molecular weight of 636.15 g/mol.

Molecular Properties

Compound NameCID 173090763
PubChem CID173090763
Molecular FormulaC33H38ClN5O6
Molecular Weight636.15 g/mol
Exact Mass635.25
IUPAC Name—
SMILESCCN(CC)c1ccc(C(=C2C(=O)N(c3ccccc3)N(C)C2C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C33H37N5O2.ClHO4/c1-7-36(8-2)26-21-19-25(20-22-26)31(29-23(3)34(5)37(32(29)39)27-15-11-9-12-16-27)30-24(4)35(6)38(33(30)40)28-17-13-10-14-18-28;2-1(3,4)5/h9-23H,7-8H2,1-6H3;(H,2,3,4,5)
InChIKeyPRJRBWNRPMRTKL-UHFFFAOYSA-N
XLogP1.29
TPSA143.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.15
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[4-(dimethylamino)phenyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
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[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523268
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 11023207
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
5-[4-[4-(diethylamino)benzoyl]piperazin-1-yl]-3,6-dimethyl-1-phenylpyrimidine-2,4-dione
CID 46324289
[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-oxobutan-2-yl] 4-chlorobenzoate
CID 10501858
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-ethyl-1-phenylthiourea
CID 23742225
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-ethyl-N-phenylbenzamide
CID 2335058
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethyl-4-methylbenzenesulfonamide
CID 23931661
5-[N-[4-(diethylamino)phenyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 4220139

Frequently Asked Questions

What is the IUPAC name of CID 173090763?
The IUPAC name of CID 173090763 (CID 173090763) is not available.
What is the SMILES notation for CID 173090763?
The canonical SMILES for CID 173090763 is CCN(CC)c1ccc(C(=C2C(=O)N(c3ccccc3)N(C)C2C)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173090763?
The InChIKey is PRJRBWNRPMRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2.ClHO4/c1-7-36(8-2)26-21-19-25(20-22-26)31(29-23(3)34(5)37(32(29)39)27-15-11-9-12-16-27)30-24(4)35(6)38(33(30)40)28-17-13-10-14-18-28;2-1(3,4)5/h9-23H,7-8H2,1-6H3;(H,2,3,4,5).
What are the key properties of CID 173090763?
CID 173090763 has a molecular weight of 636.15 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173090763 is sourced from PubChem (CID 173090763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).