[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol

C16H21N3OS — CID 61419727

IUPAC[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol
SMILESCc1nn(-c2ccccc2)c(N2CCCSCC2)c1CO
InChIInChI=1S/C16H21N3OS/c1-13-15(12-20)16(18-8-5-10-21-11-9-18)19(17-13)14-6-3-2-4-7-14/h2-4,6-7,20H,5,8-12H2,1H3
InChIKeyODDPRZCSELRUNT-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.62
Rot. Bonds3

About [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol

[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol (PubChem CID 61419727) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol
PubChem CID61419727
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol
SMILESCc1nn(-c2ccccc2)c(N2CCCSCC2)c1CO
InChIInChI=1S/C16H21N3OS/c1-13-15(12-20)16(18-8-5-10-21-11-9-18)19(17-13)14-6-3-2-4-7-14/h2-4,6-7,20H,5,8-12H2,1H3
InChIKeyODDPRZCSELRUNT-UHFFFAOYSA-N
XLogP2.62
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methyl-5-(3-methylpyrrolidin-1-yl)-1-phenylpyrazol-4-yl]methanol
CID 61226185
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methyl]ethanamine
CID 43280293
2-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)ethanamine
CID 20983039
2-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)ethanamine
CID 20983040
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
1-[4-(aminomethyl)-3-methyl-1-phenylpyrazol-5-yl]piperidin-3-ol
CID 61434843
13-phenyl-1,5,9-trithia-13-azacyclohexadecane
CID 44623274
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]propan-2-amine
CID 24716253
(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)methanol
CID 63814567
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]hydroxylamine
CID 781091
(3-methyl-1-phenyl-5-propylsulfanylpyrazol-4-yl)methanol
CID 15252513

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol?
The IUPAC name of [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol (CID 61419727) is [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol.
What is the SMILES notation for [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol?
The canonical SMILES for [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol is Cc1nn(-c2ccccc2)c(N2CCCSCC2)c1CO.
What is the InChIKey of [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol?
The InChIKey is ODDPRZCSELRUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-15(12-20)16(18-8-5-10-21-11-9-18)19(17-13)14-6-3-2-4-7-14/h2-4,6-7,20H,5,8-12H2,1H3.
What are the key properties of [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol?
[3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol has a molecular weight of 303.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-phenyl-5-(1,4-thiazepan-4-yl)pyrazol-4-yl]methanol is sourced from PubChem (CID 61419727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).