N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

C30H26BrFN4O3 — CID 59463208

IUPACN-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C30H26BrFN4O3/c1-39-29-14-12-21(31)16-19(29)11-13-22-24(32)8-4-9-25(22)34-30(38)36-27(23-7-2-3-10-28(23)37)17-26(35-36)20-6-5-15-33-18-20/h2-10,12,14-16,18,27,37H,11,13,17H2,1H3,(H,34,38)
InChIKeyAKKANNVDOSFITQ-UHFFFAOYSA-N
MW589.47 g/mol
LogP6.87
Rot. Bonds7

About N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide

N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 59463208) has the molecular formula C30H26BrFN4O3 and a molecular weight of 589.47 g/mol. Its IUPAC name is N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID59463208
Molecular FormulaC30H26BrFN4O3
Molecular Weight589.47 g/mol
Exact Mass588.12
IUPAC NameN-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(Br)cc1CCc1c(F)cccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C30H26BrFN4O3/c1-39-29-14-12-21(31)16-19(29)11-13-22-24(32)8-4-9-25(22)34-30(38)36-27(23-7-2-3-10-28(23)37)17-26(35-36)20-6-5-15-33-18-20/h2-10,12,14-16,18,27,37H,11,13,17H2,1H3,(H,34,38)
InChIKeyAKKANNVDOSFITQ-UHFFFAOYSA-N
XLogP6.87
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide
CID 134133525
(5R)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide
CID 134141633
(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide
CID 134156667
N-[4-(4-fluorophenoxy)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463173
N-[3-(2-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463225
N-[3-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463257
N-[2-(4-fluorophenyl)phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463309
3-(2-hydroxyphenyl)-5-pyridin-3-yl-N-[2-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 59463317
N-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463358
1-[2-[2-(5-Bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
CID 89256936
5-(2-hydroxyphenyl)-N-(2-phenoxyphenyl)-3-pyridin-3-yl-4,5-dihydro-1H-pyrazole-1-carboxamide
CID 24964301
3-(2-hydroxyphenyl)-N-(4-phenoxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463092

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide (CID 59463208) is N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is COc1ccc(Br)cc1CCc1c(F)cccc1NC(=O)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is AKKANNVDOSFITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrFN4O3/c1-39-29-14-12-21(31)16-19(29)11-13-22-24(32)8-4-9-25(22)34-30(38)36-27(23-7-2-3-10-28(23)37)17-26(35-36)20-6-5-15-33-18-20/h2-10,12,14-16,18,27,37H,11,13,17H2,1H3,(H,34,38).
What are the key properties of N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide?
N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 589.47 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 59463208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).