N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

C23H21FN4O2S — CID 24956130

IUPACN-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(C[C@H](O)c3ccc(F)cc3)n2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21FN4O2S/c1-15-21(22(30)25-13-16-5-3-2-4-6-16)31-23(26-15)19-11-12-28(27-19)14-20(29)17-7-9-18(24)10-8-17/h2-12,20,29H,13-14H2,1H3,(H,25,30)/t20-/m0/s1
InChIKeyCQVMYDXXMQCOLT-FQEVSTJZSA-N
MW436.51 g/mol
LogP4.12
Rot. Bonds7

About N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 24956130) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID24956130
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccn(C[C@H](O)c3ccc(F)cc3)n2)sc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21FN4O2S/c1-15-21(22(30)25-13-16-5-3-2-4-6-16)31-23(26-15)19-11-12-28(27-19)14-20(29)17-7-9-18(24)10-8-17/h2-12,20,29H,13-14H2,1H3,(H,25,30)/t20-/m0/s1
InChIKeyCQVMYDXXMQCOLT-FQEVSTJZSA-N
XLogP4.12
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 24956130) is N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccn(C[C@H](O)c3ccc(F)cc3)n2)sc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CQVMYDXXMQCOLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-15-21(22(30)25-13-16-5-3-2-4-6-16)31-23(26-15)19-11-12-28(27-19)14-20(29)17-7-9-18(24)10-8-17/h2-12,20,29H,13-14H2,1H3,(H,25,30)/t20-/m0/s1.
What are the key properties of N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrazol-3-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24956130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).