N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C27H24N4O3 — CID 55879339

IUPACN-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C27H24N4O3/c1-33-23-13-7-9-20(17-23)26-25(19-31(30-26)22-11-3-2-4-12-22)27(32)29-21-10-8-14-24(18-21)34-16-6-5-15-28/h2-4,7-14,17-19H,5-6,16H2,1H3,(H,29,32)
InChIKeyUBJZGUJFEIHMEY-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.48
Rot. Bonds9

About N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 55879339) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID55879339
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C27H24N4O3/c1-33-23-13-7-9-20(17-23)26-25(19-31(30-26)22-11-3-2-4-12-22)27(32)29-21-10-8-14-24(18-21)34-16-6-5-15-28/h2-4,7-14,17-19H,5-6,16H2,1H3,(H,29,32)
InChIKeyUBJZGUJFEIHMEY-UHFFFAOYSA-N
XLogP5.48
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
N-[3-amino-5-[2-(dimethylamino)ethoxy]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 156904387
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55674688
N-(3-hydroxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78795829
3-(3-methoxyphenyl)-N-(1-methylpyrazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 31845892
3-(3-methoxyphenyl)-N-pentan-2-yl-1-phenylpyrazole-4-carboxamide
CID 42988857
N-(3-ethoxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 43016952
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
1-(2-cyanoethyl)-N-(4-iodophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxamide
CID 2489959
1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
1-phenyl-3-pyridin-3-yl-N-[3-(pyridin-3-ylmethoxy)phenyl]pyrazole-4-carboxamide
CID 55804567
N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 55901579

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 55879339) is N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(OCCCC#N)c2)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is UBJZGUJFEIHMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-33-23-13-7-9-20(17-23)26-25(19-31(30-26)22-11-3-2-4-12-22)27(32)29-21-10-8-14-24(18-21)34-16-6-5-15-28/h2-4,7-14,17-19H,5-6,16H2,1H3,(H,29,32).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55879339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).