4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide

C24H25ClFN6O3P — CID 2310757

IUPAC4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H25ClFN6O3P/c1-17-22(36(34,31-13-15-35-16-14-31)30-21-9-7-20(26)8-10-21)23(32(29-17)12-2-11-27)28-24(33)18-3-5-19(25)6-4-18/h3-10H,2,12-16H2,1H3,(H,28,33)(H,30,34)
InChIKeyAYBWXNAAKOXYOC-UHFFFAOYSA-N
MW530.93 g/mol
LogP4.41
Rot. Bonds8

About 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 2310757) has the molecular formula C24H25ClFN6O3P and a molecular weight of 530.93 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID2310757
Molecular FormulaC24H25ClFN6O3P
Molecular Weight530.93 g/mol
Exact Mass530.14
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C24H25ClFN6O3P/c1-17-22(36(34,31-13-15-35-16-14-31)30-21-9-7-20(26)8-10-21)23(32(29-17)12-2-11-27)28-24(33)18-3-5-19(25)6-4-18/h3-10H,2,12-16H2,1H3,(H,28,33)(H,30,34)
InChIKeyAYBWXNAAKOXYOC-UHFFFAOYSA-N
XLogP4.41
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
CID 2316385
2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 3256523
4-chloro-N-(1-cyclohexyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 42601146
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
CID 2319682
4-chloro-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 24983126
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
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4642335
4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide
CID 2310706
2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide
CID 2804681
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 47785216

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 2310757) is 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide?
The InChIKey is AYBWXNAAKOXYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN6O3P/c1-17-22(36(34,31-13-15-35-16-14-31)30-21-9-7-20(26)8-10-21)23(32(29-17)12-2-11-27)28-24(33)18-3-5-19(25)6-4-18/h3-10H,2,12-16H2,1H3,(H,28,33)(H,30,34).
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 530.93 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 2310757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).