[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone

C19H29ClN2O7P2 — CID 54004640

IUPAC[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccc(Cl)c(C)c2)N=N1
InChIInChI=1S/C19H29ClN2O7P2/c1-6-26-30(24,27-7-2)19(31(25,28-8-3)29-9-4)13-17(21-22-19)18(23)15-10-11-16(20)14(5)12-15/h10-12,17H,6-9,13H2,1-5H3
InChIKeyKNZDPFUUHMRPRT-UHFFFAOYSA-N
MW494.85 g/mol
LogP6.24
Rot. Bonds12

About [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone

[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone (PubChem CID 54004640) has the molecular formula C19H29ClN2O7P2 and a molecular weight of 494.85 g/mol. Its IUPAC name is [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone
PubChem CID54004640
Molecular FormulaC19H29ClN2O7P2
Molecular Weight494.85 g/mol
Exact Mass494.11
IUPAC Name[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccc(Cl)c(C)c2)N=N1
InChIInChI=1S/C19H29ClN2O7P2/c1-6-26-30(24,27-7-2)19(31(25,28-8-3)29-9-4)13-17(21-22-19)18(23)15-10-11-16(20)14(5)12-15/h10-12,17H,6-9,13H2,1-5H3
InChIKeyKNZDPFUUHMRPRT-UHFFFAOYSA-N
XLogP6.24
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone
CID 54415311
(4-chloro-3-methylphenyl) diethyl phosphate
CID 118592997
4-chloro-N-ethoxy-3-methylbenzamide
CID 115694489
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
CID 67158781
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
4-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methylbenzamide
CID 122559839
2-[1-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004327
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
(4-chloro-3-methylphenyl)-(oxolan-3-yl)methanone
CID 114972047

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone?
The IUPAC name of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone (CID 54004640) is [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone.
What is the SMILES notation for [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone?
The canonical SMILES for [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone is CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccc(Cl)c(C)c2)N=N1.
What is the InChIKey of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone?
The InChIKey is KNZDPFUUHMRPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O7P2/c1-6-26-30(24,27-7-2)19(31(25,28-8-3)29-9-4)13-17(21-22-19)18(23)15-10-11-16(20)14(5)12-15/h10-12,17H,6-9,13H2,1-5H3.
What are the key properties of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone?
[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone has a molecular weight of 494.85 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(4-chloro-3-methylphenyl)methanone is sourced from PubChem (CID 54004640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).