N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide

C20H22N6O — CID 155537379

IUPACN-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C20H22N6O/c1-13(14-8-10-16(11-9-14)24-20(21)22)23-19(27)18-12-17(25-26(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,27)(H4,21,22,24)/t13-/m1/s1
InChIKeyLEIXJHOCVLBLCX-CYBMUJFWSA-N
MW362.44 g/mol
LogP2.48
Rot. Bonds5

About N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide

N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 155537379) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID155537379
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC NameN-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C20H22N6O/c1-13(14-8-10-16(11-9-14)24-20(21)22)23-19(27)18-12-17(25-26(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,27)(H4,21,22,24)/t13-/m1/s1
InChIKeyLEIXJHOCVLBLCX-CYBMUJFWSA-N
XLogP2.48
TPSA111.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.48
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-(4-tert-butylphenyl)-1-methyl-N-[(1R)-1-phenylethyl]pyrazole-5-carboxamide
CID 93014229
1,3-diphenyl-N-[(1R)-1-pyridin-4-ylethyl]pyrazole-5-carboxamide
CID 40551886
5-(4-fluorophenyl)-2-phenyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 93009070
1-methyl-3-[8-(methylamino)imidazo[1,2-a]pyrazin-3-yl]-N-(1-phenylethyl)pyrazole-5-carboxamide
CID 172630970
N-[1-[4-(hydroxycarbamoyl)phenyl]ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 58417388
5-amino-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 122171416
2,5-dimethyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]pyrazole-3-carboxamide
CID 78905447
3-(4-fluorophenyl)-N-[(1R)-1-[4-[2-(methoxyamino)-2-oxoethyl]sulfonylphenyl]ethyl]-1-methylpyrazole-5-carboxamide
CID 155544585
4-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenylimidazo[1,5-a]pyrimidine-4,8-dicarboxamide
CID 24684874
1-methyl-3-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 45497134
1,3-dimethyl-6-phenyl-N-(1-pyridin-4-ylethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 51322660
3-(4-methoxyphenyl)-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 42759669

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 155537379) is N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(N=C(N)N)cc1.
What is the InChIKey of N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is LEIXJHOCVLBLCX-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13(14-8-10-16(11-9-14)24-20(21)22)23-19(27)18-12-17(25-26(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,27)(H4,21,22,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(diaminomethylideneamino)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 155537379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).