methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate

C21H21N5O3 — CID 149436505

IUPACmethyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)25-19(22)17-9-7-15(8-10-17)11-23-20(27)18-12-24-26(14-18)13-16-5-3-2-4-6-16/h2-10,12,14H,11,13H2,1H3,(H,23,27)(H2,22,25,28)
InChIKeyPGKGJRONBRYZFG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.54
Rot. Bonds6

About methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate

methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 149436505) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
PubChem CID149436505
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)25-19(22)17-9-7-15(8-10-17)11-23-20(27)18-12-24-26(14-18)13-16-5-3-2-4-6-16/h2-10,12,14H,11,13H2,1H3,(H,23,27)(H2,22,25,28)
InChIKeyPGKGJRONBRYZFG-UHFFFAOYSA-N
XLogP2.54
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-benzyl-N-[[4-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 24504538
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-benzyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 27554728
1-benzylpyrazole-4-carbohydrazide
CID 83386286
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
1-benzyl-N-[[3-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 155945718
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491
1-benzyl-N-[2-(dimethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 42894629
1-benzyl-N-[(2R)-2-(dimethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 27230847

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
The IUPAC name of methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate (CID 149436505) is methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
The canonical SMILES for methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
The InChIKey is PGKGJRONBRYZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-21(28)25-19(22)17-9-7-15(8-10-17)11-23-20(27)18-12-24-26(14-18)13-16-5-3-2-4-6-16/h2-10,12,14H,11,13H2,1H3,(H,23,27)(H2,22,25,28).
What are the key properties of methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate?
methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 391.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 149436505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).