N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

C29H26N4O3 — CID 159856718

IUPACN-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccc(O)cc3)c2)c1
InChIInChI=1S/C29H26N4O3/c1-19-15-27(33(32-19)25-8-4-6-23(17-25)30-2)29(35)31-24-7-3-5-22(16-24)28(36-18-20-9-10-20)21-11-13-26(34)14-12-21/h3-8,11-17,20,28,34H,9-10,18H2,1H3,(H,31,35)
InChIKeyLGGNFRFUUXTNKA-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.21
Rot. Bonds8

About N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide

N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (PubChem CID 159856718) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
PubChem CID159856718
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC NameN-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
SMILES[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccc(O)cc3)c2)c1
InChIInChI=1S/C29H26N4O3/c1-19-15-27(33(32-19)25-8-4-6-23(17-25)30-2)29(35)31-24-7-3-5-22(16-24)28(36-18-20-9-10-20)21-11-13-26(34)14-12-21/h3-8,11-17,20,28,34H,9-10,18H2,1H3,(H,31,35)
InChIKeyLGGNFRFUUXTNKA-UHFFFAOYSA-N
XLogP6.21
TPSA80.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158160152
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665542
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-[(1-hydroxypropan-2-ylamino)-phenylmethyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158581605
N-[3-[hydroxy-(2-methyl-3-phenylmethoxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide
CID 158071661
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
methyl 2-[hydroxy-[3-[[2-(3-isocyanophenyl)-5-methylpyrazole-3-carbonyl]amino]phenyl]methyl]benzenesulfonate
CID 158005628
2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159271303
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
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-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide (CID 159856718) is N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is [C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cccc(C(OCC3CC3)c3ccc(O)cc3)c2)c1.
What is the InChIKey of N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
The InChIKey is LGGNFRFUUXTNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-19-15-27(33(32-19)25-8-4-6-23(17-25)30-2)29(35)31-24-7-3-5-22(16-24)28(36-18-20-9-10-20)21-11-13-26(34)14-12-21/h3-8,11-17,20,28,34H,9-10,18H2,1H3,(H,31,35).
What are the key properties of N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide?
N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-2-(3-isocyanophenyl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159856718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).