N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

C18H16ClN5O2S — CID 67172695

IUPACN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(CO)n1
InChIInChI=1S/C18H16ClN5O2S/c1-11(21-18(26)16-10-27-17(9-25)22-16)8-24-5-4-15(23-24)12-2-3-13(7-20)14(19)6-12/h2-6,10-11,25H,8-9H2,1H3,(H,21,26)
InChIKeyYSAFPKGALBZERY-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.84
Rot. Bonds6

About N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (PubChem CID 67172695) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
PubChem CID67172695
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC NameN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(CO)n1
InChIInChI=1S/C18H16ClN5O2S/c1-11(21-18(26)16-10-27-17(9-25)22-16)8-24-5-4-15(23-24)12-2-3-13(7-20)14(19)6-12/h2-6,10-11,25H,8-9H2,1H3,(H,21,26)
InChIKeyYSAFPKGALBZERY-UHFFFAOYSA-N
XLogP2.84
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide (CID 67172695) is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1csc(CO)n1.
What is the InChIKey of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YSAFPKGALBZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-11(21-18(26)16-10-27-17(9-25)22-16)8-24-5-4-15(23-24)12-2-3-13(7-20)14(19)6-12/h2-6,10-11,25H,8-9H2,1H3,(H,21,26).
What are the key properties of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide?
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67172695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).