[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol

C17H18N4OS — CID 154570671

IUPAC[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol
SMILESOCc1csc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C17H18N4OS/c22-10-13-11-23-17(18-13)21-8-6-14-15(7-9-21)19-20-16(14)12-4-2-1-3-5-12/h1-5,11,22H,6-10H2,(H,19,20)
InChIKeyCQVZEMIDTDULGP-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.63
Rot. Bonds3

About [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol

[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 154570671) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol
PubChem CID154570671
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol
SMILESOCc1csc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C17H18N4OS/c22-10-13-11-23-17(18-13)21-8-6-14-15(7-9-21)19-20-16(14)12-4-2-1-3-5-12/h1-5,11,22H,6-10H2,(H,19,20)
InChIKeyCQVZEMIDTDULGP-UHFFFAOYSA-N
XLogP2.63
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
[2-[(1S)-1-amino-2-methylpropyl]-1,3-thiazol-4-yl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154571861
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
2-(3-phenyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24956610
ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate
CID 146045185
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154571254
3-phenyl-N-(1,2-thiazol-3-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121442719
4-phenyl-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 14573306
3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide
CID 154565868
[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1,3-thiazol-4-yl]methanol
CID 130971562
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718

Frequently Asked Questions

What is the IUPAC name of [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol (CID 154570671) is [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol is OCc1csc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)n1.
What is the InChIKey of [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is CQVZEMIDTDULGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-10-13-11-23-17(18-13)21-8-6-14-15(7-9-21)19-20-16(14)12-4-2-1-3-5-12/h1-5,11,22H,6-10H2,(H,19,20).
What are the key properties of [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol?
[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 326.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 154570671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).