N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C28H27N5O2 — CID 158581605

IUPACN-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NC(C)CO)c3ccccc3)c2)c1
InChIInChI=1S/C28H27N5O2/c1-19-15-26(33(32-19)25-14-8-12-23(17-25)29-3)28(35)31-24-13-7-11-22(16-24)27(30-20(2)18-34)21-9-5-4-6-10-21/h4-17,20,27,30,34H,18H2,1-2H3,(H,31,35)
InChIKeyFISZYOCGQVYLNN-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.04
Rot. Bonds8

About N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 158581605) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID158581605
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC NameN-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NC(C)CO)c3ccccc3)c2)c1
InChIInChI=1S/C28H27N5O2/c1-19-15-26(33(32-19)25-14-8-12-23(17-25)29-3)28(35)31-24-13-7-11-22(16-24)27(30-20(2)18-34)21-9-5-4-6-10-21/h4-17,20,27,30,34H,18H2,1-2H3,(H,31,35)
InChIKeyFISZYOCGQVYLNN-UHFFFAOYSA-N
XLogP5.04
TPSA83.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[hydroxy-(4-phenylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 157206103
N-[3-[(cyclobutylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159798132
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158071661
methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate
CID 158005628
N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159856718
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681707
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(pentylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681702
N'-(2-aminoethyl)ethane-1,2-diamine;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;N-[3-[(cyclopropylmethylamino)-(4-sulfamoylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159234414
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
amino 3-[5-[[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]benzenecarboximidate;N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide;hydroxylamine
CID 159679157
N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 159139804

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 158581605) is N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(NC(C)CO)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is FISZYOCGQVYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-19-15-26(33(32-19)25-14-8-12-23(17-25)29-3)28(35)31-24-13-7-11-22(16-24)27(30-20(2)18-34)21-9-5-4-6-10-21/h4-17,20,27,30,34H,18H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158581605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).