N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide

C27H28FN3O4 — CID 134154056

IUPACN-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide
SMILESCOCCOc1ccc(C2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O4/c1-34-17-18-35-24-13-7-21(8-14-24)27(15-16-32)19-25(20-5-3-2-4-6-20)30-31(27)26(33)29-23-11-9-22(28)10-12-23/h2-14,32H,15-19H2,1H3,(H,29,33)
InChIKeyPWUMRLWMPRUWGH-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.77
Rot. Bonds9

About N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide

N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 134154056) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide
PubChem CID134154056
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC NameN-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide
SMILESCOCCOc1ccc(C2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H28FN3O4/c1-34-17-18-35-24-13-7-21(8-14-24)27(15-16-32)19-25(20-5-3-2-4-6-20)30-31(27)26(33)29-23-11-9-22(28)10-12-23/h2-14,32H,15-19H2,1H3,(H,29,33)
InChIKeyPWUMRLWMPRUWGH-UHFFFAOYSA-N
XLogP4.77
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-phenyl-4H-pyrazole-1-carboxamide
CID 134149105
1-(4-fluorophenyl)-3-[(E)-[(E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]urea
CID 136264497
5-[4-(difluoromethoxy)phenyl]-N,4-diphenyl-3,4-dihydropyrazole-2-carboxamide
CID 13191329
5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13274990
N,4-bis(4-fluorophenyl)-5-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14075849
4-(4-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 14277329
N-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 14277351
4,5-bis(4-fluorophenyl)-N-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 14277384
3-[(4-Fluorophenoxy)phenyl]-N,4-bis-(4-fluorophenyl)-4,5-dihydropyrazole-1-carboxamide
CID 19835787
4,5-bis(4-fluorophenyl)-N-[3-(4-methylphenoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 21294630
N-[3-(4-fluorophenoxy)phenyl]-4,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 21294767
4,5-bis(4-fluorophenyl)-N-[3-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 21294773

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide (CID 134154056) is N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide is COCCOc1ccc(C2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is PWUMRLWMPRUWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-34-17-18-35-24-13-7-21(8-14-24)27(15-16-32)19-25(20-5-3-2-4-6-20)30-31(27)26(33)29-23-11-9-22(28)10-12-23/h2-14,32H,15-19H2,1H3,(H,29,33).
What are the key properties of N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide?
N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-(2-hydroxyethyl)-5-[4-(2-methoxyethoxy)phenyl]-3-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 134154056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).