1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide

C23H27N4O2P — CID 142109344

IUPAC1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide
SMILESCCCO/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2P)cc1
InChIInChI=1S/C23H27N4O2P/c1-5-14-29-26-15(2)17-10-12-18(13-11-17)19-8-6-7-9-20(19)24-22(28)21-16(3)25-27(4)23(21)30/h6-13H,5,14,30H2,1-4H3,(H,24,28)/b26-15+
InChIKeyHBSAHICEQIEKCL-CVKSISIWSA-N
MW422.47 g/mol
LogP4.30
Rot. Bonds7

About 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide

1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide (PubChem CID 142109344) has the molecular formula C23H27N4O2P and a molecular weight of 422.47 g/mol. Its IUPAC name is 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide
PubChem CID142109344
Molecular FormulaC23H27N4O2P
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide
SMILESCCCO/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2P)cc1
InChIInChI=1S/C23H27N4O2P/c1-5-14-29-26-15(2)17-10-12-18(13-11-17)19-8-6-7-9-20(19)24-22(28)21-16(3)25-27(4)23(21)30/h6-13H,5,14,30H2,1-4H3,(H,24,28)/b26-15+
InChIKeyHBSAHICEQIEKCL-CVKSISIWSA-N
XLogP4.30
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-N-[2-[4-[(Z)-propoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
CID 142109331
N-[2-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-1,4-dimethylpyrrole-3-carboxamide
CID 58802007
5-fluoro-1,3-dimethyl-N-[2-[4-(phenylmethoxyiminomethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 74067736
5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
CID 23593921
N-[2-[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58801962
1,3-dimethyl-N-[2-[4-(1-nitrosoethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 91318500
5-fluoro-N-[2-[3-methoxy-4-(methoxyiminomethyl)phenyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 74067708
N-[2-(4-chlorophenyl)phenyl]-1,3-dimethylpyrazole-4-carboxamide;ethane
CID 143363894
N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 113274430
N-[2-(2-ethynylphenyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 174989669
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
N-(2-phenylphenyl)acetamide;propan-1-ol
CID 175030859

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide (CID 142109344) is 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide is CCCO/N=C(\C)c1ccc(-c2ccccc2NC(=O)c2c(C)nn(C)c2P)cc1.
What is the InChIKey of 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide?
The InChIKey is HBSAHICEQIEKCL-CVKSISIWSA-N. The full InChI is InChI=1S/C23H27N4O2P/c1-5-14-29-26-15(2)17-10-12-18(13-11-17)19-8-6-7-9-20(19)24-22(28)21-16(3)25-27(4)23(21)30/h6-13H,5,14,30H2,1-4H3,(H,24,28)/b26-15+.
What are the key properties of 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide?
1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[2-[4-[(E)-C-methyl-N-propoxycarbonimidoyl]phenyl]phenyl]-5-phosphanylpyrazole-4-carboxamide is sourced from PubChem (CID 142109344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).