3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

C14H23ClN4O — CID 56903132

IUPAC3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
SMILESCN(C)C1CCCN(C(=O)CCn2cc(Cl)cn2)CC1
InChIInChI=1S/C14H23ClN4O/c1-17(2)13-4-3-7-18(8-5-13)14(20)6-9-19-11-12(15)10-16-19/h10-11,13H,3-9H2,1-2H3
InChIKeyKLYCEEVMCHXGOA-UHFFFAOYSA-N
MW298.82 g/mol
LogP1.87
Rot. Bonds4

About 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one (PubChem CID 56903132) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
PubChem CID56903132
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
SMILESCN(C)C1CCCN(C(=O)CCn2cc(Cl)cn2)CC1
InChIInChI=1S/C14H23ClN4O/c1-17(2)13-4-3-7-18(8-5-13)14(20)6-9-19-11-12(15)10-16-19/h10-11,13H,3-9H2,1-2H3
InChIKeyKLYCEEVMCHXGOA-UHFFFAOYSA-N
XLogP1.87
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]azepan-3-amine
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(3S)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-N,N-dimethylazepan-3-amine
CID 70709104
4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-cyclohexylpiperazin-2-one
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N-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine
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N~1~-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-N~3~-methyl-N~3~-(1-methylpyrrolidin-3-yl)-beta-alaninamide
CID 118782708
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CID 19538406
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3-(4-chloropyrazol-1-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 19539589
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one (CID 56903132) is 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one is CN(C)C1CCCN(C(=O)CCn2cc(Cl)cn2)CC1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one?
The InChIKey is KLYCEEVMCHXGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-17(2)13-4-3-7-18(8-5-13)14(20)6-9-19-11-12(15)10-16-19/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one has a molecular weight of 298.82 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one is sourced from PubChem (CID 56903132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).