(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide

C24H23BrN4O3 — CID 134156667

IUPAC(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide
SMILESCOc1ccc([C@@]2(CCO)CC(c3cccnc3)=NN2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H23BrN4O3/c1-32-21-10-4-18(5-11-21)24(12-14-30)15-22(17-3-2-13-26-16-17)28-29(24)23(31)27-20-8-6-19(25)7-9-20/h2-11,13,16,30H,12,14-15H2,1H3,(H,27,31)/t24-/m1/s1
InChIKeyFKUVJZGPXYCCEB-XMMPIXPASA-N
MW495.38 g/mol
LogP4.77
Rot. Bonds6

About (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide

(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide (PubChem CID 134156667) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide
PubChem CID134156667
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide
SMILESCOc1ccc([C@@]2(CCO)CC(c3cccnc3)=NN2C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H23BrN4O3/c1-32-21-10-4-18(5-11-21)24(12-14-30)15-22(17-3-2-13-26-16-17)28-29(24)23(31)27-20-8-6-19(25)7-9-20/h2-11,13,16,30H,12,14-15H2,1H3,(H,27,31)/t24-/m1/s1
InChIKeyFKUVJZGPXYCCEB-XMMPIXPASA-N
XLogP4.77
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide?
The IUPAC name of (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide (CID 134156667) is (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide?
The canonical SMILES for (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide is COc1ccc([C@@]2(CCO)CC(c3cccnc3)=NN2C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide?
The InChIKey is FKUVJZGPXYCCEB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-32-21-10-4-18(5-11-21)24(12-14-30)15-22(17-3-2-13-26-16-17)28-29(24)23(31)27-20-8-6-19(25)7-9-20/h2-11,13,16,30H,12,14-15H2,1H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide?
(5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(4-bromophenyl)-5-(2-hydroxyethyl)-5-(4-methoxyphenyl)-3-pyridin-3-yl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 134156667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).