(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C12H19ClN4O3S — CID 125174163

IUPAC(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cc(Cl)cn1
InChIInChI=1S/C12H19ClN4O3S/c1-10(17-9-11(13)8-14-17)12(18)15-4-3-5-16(7-6-15)21(2,19)20/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyHLMSROWFHPJTTB-SNVBAGLBSA-N
MW334.83 g/mol
LogP0.59
Rot. Bonds3

About (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one

(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 125174163) has the molecular formula C12H19ClN4O3S and a molecular weight of 334.83 g/mol. Its IUPAC name is (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID125174163
Molecular FormulaC12H19ClN4O3S
Molecular Weight334.83 g/mol
Exact Mass334.09
IUPAC Name(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cc(Cl)cn1
InChIInChI=1S/C12H19ClN4O3S/c1-10(17-9-11(13)8-14-17)12(18)15-4-3-5-16(7-6-15)21(2,19)20/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyHLMSROWFHPJTTB-SNVBAGLBSA-N
XLogP0.59
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(4-chloropyrazol-1-yl)butan-2-one
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CID 119277994
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chloropyrazol-1-yl)propan-1-one
CID 19536591
7-[2-(4-chloropyrazol-1-yl)propanoyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide;formic acid
CID 155972269
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 125174163) is (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one is C[C@H](C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cc(Cl)cn1.
What is the InChIKey of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is HLMSROWFHPJTTB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19ClN4O3S/c1-10(17-9-11(13)8-14-17)12(18)15-4-3-5-16(7-6-15)21(2,19)20/h8-10H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
(2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 334.83 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloropyrazol-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 125174163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).