N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C14H18N4O — CID 66121298

IUPACN-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCc2cccc(N)c2)n(C)n1
InChIInChI=1S/C14H18N4O/c1-3-12-8-13(18(2)17-12)14(19)16-9-10-5-4-6-11(15)7-10/h4-8H,3,9,15H2,1-2H3,(H,16,19)
InChIKeyLHNRFFGSTFZOIB-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.49
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 66121298) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID66121298
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCc2cccc(N)c2)n(C)n1
InChIInChI=1S/C14H18N4O/c1-3-12-8-13(18(2)17-12)14(19)16-9-10-5-4-6-11(15)7-10/h4-8H,3,9,15H2,1-2H3,(H,16,19)
InChIKeyLHNRFFGSTFZOIB-UHFFFAOYSA-N
XLogP1.49
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120501
4-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]benzoic acid
CID 66121497
N-[(4-carbamothioylphenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121907
N-[(3-aminophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 103116186
3-ethyl-N-[3-(ethylaminomethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 66121147
N-(2-aminoethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120701
3-ethyl-1-methyl-N-phenylmethoxypyrazole-5-carboxamide
CID 66120747
N-[(3-aminophenyl)methyl]-1-methyltriazole-4-carboxamide
CID 110482133
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
N-(4-amino-2-chlorophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120705
N-(2-aminophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119915
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 66121298) is N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCc2cccc(N)c2)n(C)n1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is LHNRFFGSTFZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-3-12-8-13(18(2)17-12)14(19)16-9-10-5-4-6-11(15)7-10/h4-8H,3,9,15H2,1-2H3,(H,16,19).
What are the key properties of N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 66121298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).