(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol

C19H20ClN3OS — CID 99978014

IUPAC(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
SMILESO[C@H](c1ccccc1)c1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2
InChIInChI=1S/C19H20ClN3OS/c20-18-8-7-16(25-18)13-22-9-4-10-23-15(12-22)11-17(21-23)19(24)14-5-2-1-3-6-14/h1-3,5-8,11,19,24H,4,9-10,12-13H2/t19-/m1/s1
InChIKeyOHGFAMYZQRJZIJ-LJQANCHMSA-N
MW373.91 g/mol
LogP4.09
Rot. Bonds4

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

(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol (PubChem CID 99978014) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
PubChem CID99978014
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
SMILESO[C@H](c1ccccc1)c1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2
InChIInChI=1S/C19H20ClN3OS/c20-18-8-7-16(25-18)13-22-9-4-10-23-15(12-22)11-17(21-23)19(24)14-5-2-1-3-6-14/h1-3,5-8,11,19,24H,4,9-10,12-13H2/t19-/m1/s1
InChIKeyOHGFAMYZQRJZIJ-LJQANCHMSA-N
XLogP4.09
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546
3-[5-[(5-chlorothiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-hydroxy-N,N-dimethylpropanamide
CID 91781680
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
1-[5-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648602
(R)-[5-[(2-methyl-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99977570
[5-[(4-methoxy-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 91771840
[5-(3-fluoro-4-pyridinyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 91828368
(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99974789
1-[5-[[4-(furan-2-yl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90648291
1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
CID 91760668
(1S)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99972274

Frequently Asked Questions

What is the IUPAC name of (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The IUPAC name of (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol (CID 99978014) is (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The canonical SMILES for (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol is O[C@H](c1ccccc1)c1cc2n(n1)CCCN(Cc1ccc(Cl)s1)C2.
What is the InChIKey of (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
The InChIKey is OHGFAMYZQRJZIJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c20-18-8-7-16(25-18)13-22-9-4-10-23-15(12-22)11-17(21-23)19(24)14-5-2-1-3-6-14/h1-3,5-8,11,19,24H,4,9-10,12-13H2/t19-/m1/s1.
What are the key properties of (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol?
(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol has a molecular weight of 373.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol is sourced from PubChem (CID 99978014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).