N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide

C24H26N6O — CID 170745863

IUPACN-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccc(C(C)(C)C#N)cc3)c2C)cc1
InChIInChI=1S/C24H26N6O/c1-16-21(23(31)28-12-17-4-8-19(9-5-17)22(26)27)13-29-30(16)14-18-6-10-20(11-7-18)24(2,3)15-25/h4-11,13H,12,14H2,1-3H3,(H3,26,27)(H,28,31)
InChIKeyGNYWCTLGFXZOLV-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.26
Rot. Bonds7

About N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide (PubChem CID 170745863) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
PubChem CID170745863
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccc(C(C)(C)C#N)cc3)c2C)cc1
InChIInChI=1S/C24H26N6O/c1-16-21(23(31)28-12-17-4-8-19(9-5-17)22(26)27)13-29-30(16)14-18-6-10-20(11-7-18)24(2,3)15-25/h4-11,13H,12,14H2,1-3H3,(H3,26,27)(H,28,31)
InChIKeyGNYWCTLGFXZOLV-UHFFFAOYSA-N
XLogP3.26
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 24856374
N-[(4-carbamimidoyl-2-fluorophenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-(methoxymethyl)imidazole-4-carboxamide
CID 170745894
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78902698
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
N-[(4-carbamimidoylphenyl)methyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 155484117
4-[[1-(4-methylphenyl)ethenylamino]methyl]benzenecarboximidamide
CID 170072925
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119643220
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-(2-amino-2-ethylbutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119643219
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide (CID 170745863) is N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccc(C(C)(C)C#N)cc3)c2C)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is GNYWCTLGFXZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-16-21(23(31)28-12-17-4-8-19(9-5-17)22(26)27)13-29-30(16)14-18-6-10-20(11-7-18)24(2,3)15-25/h4-11,13H,12,14H2,1-3H3,(H3,26,27)(H,28,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-1-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170745863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).