2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide

C22H26N6O — CID 18549278

IUPAC2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C22H26N6O/c1-4-27(5-2)18-11-9-17(10-12-18)25-22(29)20-13-15(3)26-28(20)19-8-6-7-16(14-19)21(23)24/h6-14H,4-5H2,1-3H3,(H3,23,24)(H,25,29)
InChIKeyAWHDJSQIBWYAHP-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.56
Rot. Bonds7

About 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 18549278) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID18549278
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(N(CC)CC)cc2)c1
InChIInChI=1S/C22H26N6O/c1-4-27(5-2)18-11-9-17(10-12-18)25-22(29)20-13-15(3)26-28(20)19-8-6-7-16(14-19)21(23)24/h6-14H,4-5H2,1-3H3,(H3,23,24)(H,25,29)
InChIKeyAWHDJSQIBWYAHP-UHFFFAOYSA-N
XLogP3.56
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide (CID 18549278) is 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(N(CC)CC)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is AWHDJSQIBWYAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-4-27(5-2)18-11-9-17(10-12-18)25-22(29)20-13-15(3)26-28(20)19-8-6-7-16(14-19)21(23)24/h6-14H,4-5H2,1-3H3,(H3,23,24)(H,25,29).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide?
2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N-[4-(diethylamino)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 18549278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).