(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one

C19H19FN4O2S — CID 124620013

IUPAC(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCNC(=O)[C@H]3C)cc12
InChIInChI=1S/C19H19FN4O2S/c1-11-15-10-16(18(26)23-9-3-8-21-17(25)12(23)2)27-19(15)24(22-11)14-6-4-13(20)5-7-14/h4-7,10,12H,3,8-9H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyOLOCPFUYCZBDKU-GFCCVEGCSA-N
MW386.45 g/mol
LogP2.89
Rot. Bonds2

About (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one

(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 124620013) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one
PubChem CID124620013
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCNC(=O)[C@H]3C)cc12
InChIInChI=1S/C19H19FN4O2S/c1-11-15-10-16(18(26)23-9-3-8-21-17(25)12(23)2)27-19(15)24(22-11)14-6-4-13(20)5-7-14/h4-7,10,12H,3,8-9H2,1-2H3,(H,21,25)/t12-/m1/s1
InChIKeyOLOCPFUYCZBDKU-GFCCVEGCSA-N
XLogP2.89
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648559
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119434439
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400049
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 18277666
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2018052
[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-propylpiperazin-1-yl)methanone
CID 4807692
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone;hydrochloride
CID 119516664
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472885
3,4-dihydro-2H-quinolin-1-yl-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 2097036
1-(4-fluorophenyl)-3-methyl-N-[(1S,2S)-2-methylcyclohexyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 2373019
cis-(1R,3S)-3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677354
1-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355588

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one (CID 124620013) is (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCNC(=O)[C@H]3C)cc12.
What is the InChIKey of (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is OLOCPFUYCZBDKU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-11-15-10-16(18(26)23-9-3-8-21-17(25)12(23)2)27-19(15)24(22-11)14-6-4-13(20)5-7-14/h4-7,10,12H,3,8-9H2,1-2H3,(H,21,25)/t12-/m1/s1.
What are the key properties of (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 386.45 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 124620013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).