N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide

C22H20N4O3 — CID 20729576

IUPACN-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]CC(=O)c1cc(C(=O)NCc2ccccc2)n(Cc2ccc(OC)cc2)n1
InChIInChI=1S/C22H20N4O3/c1-23-14-21(27)19-12-20(22(28)24-13-16-6-4-3-5-7-16)26(25-19)15-17-8-10-18(29-2)11-9-17/h3-12H,13-15H2,2H3,(H,24,28)
InChIKeyVVFDLFHLMOHRHC-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.97
Rot. Bonds8

About N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide

N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 20729576) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide
PubChem CID20729576
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide
SMILES[C-]#[N+]CC(=O)c1cc(C(=O)NCc2ccccc2)n(Cc2ccc(OC)cc2)n1
InChIInChI=1S/C22H20N4O3/c1-23-14-21(27)19-12-20(22(28)24-13-16-6-4-3-5-7-16)26(25-19)15-17-8-10-18(29-2)11-9-17/h3-12H,13-15H2,2H3,(H,24,28)
InChIKeyVVFDLFHLMOHRHC-UHFFFAOYSA-N
XLogP2.97
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 2635698
1-benzyl-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 90682255
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
4-N-[(4-methoxyphenyl)methyl]-2-N-phenylpyridine-2,4-dicarboxamide
CID 109086890
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
1-[(2-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carboxamide
CID 5304447
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-[(4-methoxyphenyl)methyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9208102
N-benzyl-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373063
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide (CID 20729576) is N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide is [C-]#[N+]CC(=O)c1cc(C(=O)NCc2ccccc2)n(Cc2ccc(OC)cc2)n1.
What is the InChIKey of N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is VVFDLFHLMOHRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-23-14-21(27)19-12-20(22(28)24-13-16-6-4-3-5-7-16)26(25-19)15-17-8-10-18(29-2)11-9-17/h3-12H,13-15H2,2H3,(H,24,28).
What are the key properties of N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide?
N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-isocyanoacetyl)-1-[(4-methoxyphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 20729576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).