2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate

C30H31Cl2N6O6P — CID 3916602

IUPAC2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
SMILESCCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCOC(=O)c2ccc(Cl)cc2)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl2N6O6P/c1-4-36(5-2)45(43,35-25-14-16-26(17-15-25)38(41)42)27-20(3)34-37(18-19-44-30(40)22-8-12-24(32)13-9-22)28(27)33-29(39)21-6-10-23(31)11-7-21/h6-17H,4-5,18-19H2,1-3H3,(H,33,39)(H,35,43)
InChIKeyYNUSFVCVSXXWQS-UHFFFAOYSA-N
MW673.49 g/mol
LogP6.79
Rot. Bonds13

About 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate

2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate (PubChem CID 3916602) has the molecular formula C30H31Cl2N6O6P and a molecular weight of 673.49 g/mol. Its IUPAC name is 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
PubChem CID3916602
Molecular FormulaC30H31Cl2N6O6P
Molecular Weight673.49 g/mol
Exact Mass672.14
IUPAC Name2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
SMILESCCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCOC(=O)c2ccc(Cl)cc2)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl2N6O6P/c1-4-36(5-2)45(43,35-25-14-16-26(17-15-25)38(41)42)27-20(3)34-37(18-19-44-30(40)22-8-12-24(32)13-9-22)28(27)33-29(39)21-6-10-23(31)11-7-21/h6-17H,4-5,18-19H2,1-3H3,(H,33,39)(H,35,43)
InChIKeyYNUSFVCVSXXWQS-UHFFFAOYSA-N
XLogP6.79
TPSA148.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.49
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 3256523
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3382218
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 4206293
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 2901022
2-[5-[(4-Chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
CID 3298703
2-[5-[(4-Chlorobenzoyl)amino]-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
CID 3368132
2-[5-[(4-Chlorobenzoyl)amino]-3-methyl-4-[pyrrolidin-1-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-1-yl]ethyl 4-chlorobenzoate
CID 3551424
2-[5-[(4-Chlorobenzoyl)amino]-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 4330027
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7863924
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951404
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611863

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate?
The IUPAC name of 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate (CID 3916602) is 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate.
What is the SMILES notation for 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate?
The canonical SMILES for 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate is CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCOC(=O)c2ccc(Cl)cc2)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate?
The InChIKey is YNUSFVCVSXXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N6O6P/c1-4-36(5-2)45(43,35-25-14-16-26(17-15-25)38(41)42)27-20(3)34-37(18-19-44-30(40)22-8-12-24(32)13-9-22)28(27)33-29(39)21-6-10-23(31)11-7-21/h6-17H,4-5,18-19H2,1-3H3,(H,33,39)(H,35,43).
What are the key properties of 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate?
2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate has a molecular weight of 673.49 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorobenzoyl)amino]-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate is sourced from PubChem (CID 3916602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).