N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C20H21N5O — CID 155484117

IUPACN-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C20H21N5O/c1-13-18(14(2)25(24-13)17-6-4-3-5-7-17)20(26)23-12-15-8-10-16(11-9-15)19(21)22/h3-11H,12H2,1-2H3,(H3,21,22)(H,23,26)
InChIKeyGFUPDHZVWWEIME-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.70
Rot. Bonds5

About N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 155484117) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID155484117
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C20H21N5O/c1-13-18(14(2)25(24-13)17-6-4-3-5-7-17)20(26)23-12-15-8-10-16(11-9-15)19(21)22/h3-11H,12H2,1-2H3,(H3,21,22)(H,23,26)
InChIKeyGFUPDHZVWWEIME-UHFFFAOYSA-N
XLogP2.70
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 46678504
N-(2-aminoethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119382148
methyl 4-[[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 46601601
N-[(3,4-diethoxyphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477619
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892655
N-(3-aminobutyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119494999
3,5-dimethyl-1-phenyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55745317
3-methyl-N-[(4-methylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892672
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19333164
3,5-dimethyl-1-phenyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55858680

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 155484117) is N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is GFUPDHZVWWEIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13-18(14(2)25(24-13)17-6-4-3-5-7-17)20(26)23-12-15-8-10-16(11-9-15)19(21)22/h3-11H,12H2,1-2H3,(H3,21,22)(H,23,26).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 155484117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).