(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone

C13H20ClN3O — CID 95591224

IUPAC(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone
SMILESCc1nn(C)c(Cl)c1C(=O)N1CCC[C@H](C)CC1
InChIInChI=1S/C13H20ClN3O/c1-9-5-4-7-17(8-6-9)13(18)11-10(2)15-16(3)12(11)14/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyGTXRCKAKVWUZGD-VIFPVBQESA-N
MW269.78 g/mol
LogP2.64
Rot. Bonds1

About (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone

(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone (PubChem CID 95591224) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone
PubChem CID95591224
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone
SMILESCc1nn(C)c(Cl)c1C(=O)N1CCC[C@H](C)CC1
InChIInChI=1S/C13H20ClN3O/c1-9-5-4-7-17(8-6-9)13(18)11-10(2)15-16(3)12(11)14/h9H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyGTXRCKAKVWUZGD-VIFPVBQESA-N
XLogP2.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124697274
(4-amino-1,3-dimethylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
CID 66125758
(5-chloro-1,3-dimethylpyrazol-4-yl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56807408
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536
(3-tert-butyl-1-methylpyrazol-5-yl)-(4-methylazepan-1-yl)methanone
CID 86863782
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18282259
(5-chloro-1,3-dimethylpyrazol-4-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 30455819
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
(2R)-2-[4-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 30344936
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone?
The IUPAC name of (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone (CID 95591224) is (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone?
The canonical SMILES for (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone is Cc1nn(C)c(Cl)c1C(=O)N1CCC[C@H](C)CC1.
What is the InChIKey of (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone?
The InChIKey is GTXRCKAKVWUZGD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-9-5-4-7-17(8-6-9)13(18)11-10(2)15-16(3)12(11)14/h9H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone?
(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone has a molecular weight of 269.78 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone is sourced from PubChem (CID 95591224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).