(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol

C19H22N4OS — CID 99994599

IUPAC(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
SMILESCc1csc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)n1
InChIInChI=1S/C19H22N4OS/c1-14-13-25-18(20-14)12-22-8-5-9-23-16(11-22)10-17(21-23)19(24)15-6-3-2-4-7-15/h2-4,6-7,10,13,19,24H,5,8-9,11-12H2,1H3/t19-/m0/s1
InChIKeyAIBQZGSQKKYLOR-IBGZPJMESA-N
MW354.48 g/mol
LogP3.14
Rot. Bonds4

About (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol

(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol (PubChem CID 99994599) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
PubChem CID99994599
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
SMILESCc1csc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)n1
InChIInChI=1S/C19H22N4OS/c1-14-13-25-18(20-14)12-22-8-5-9-23-16(11-22)10-17(21-23)19(24)15-6-3-2-4-7-15/h2-4,6-7,10,13,19,24H,5,8-9,11-12H2,1H3/t19-/m0/s1
InChIKeyAIBQZGSQKKYLOR-IBGZPJMESA-N
XLogP3.14
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99978014
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546
(R)-[5-[(2-methyl-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99977570
1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
CID 91771597
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
[5-[(4-methoxy-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 91771840
methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50983299
[5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 91795425
(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99974789
2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-1-phenylethanol
CID 91835285
(1S)-1-[5-[2-(6-methyl-2-pyridinyl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
CID 99975863
[5-(3-fluoro-4-pyridinyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 91828368

Frequently Asked Questions

What is the IUPAC name of (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The IUPAC name of (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol (CID 99994599) is (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol.
What is the SMILES notation for (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The canonical SMILES for (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol is Cc1csc(CN2CCCn3nc([C@@H](O)c4ccccc4)cc3C2)n1.
What is the InChIKey of (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The InChIKey is AIBQZGSQKKYLOR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-13-25-18(20-14)12-22-8-5-9-23-16(11-22)10-17(21-23)19(24)15-6-3-2-4-7-15/h2-4,6-7,10,13,19,24H,5,8-9,11-12H2,1H3/t19-/m0/s1.
What are the key properties of (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol has a molecular weight of 354.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol is sourced from PubChem (CID 99994599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).