1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one

C12H19ClN2O2 — CID 105131020

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)CC(C)COC
InChIInChI=1S/C12H19ClN2O2/c1-4-5-15-12(10(13)7-14-15)11(16)6-9(2)8-17-3/h7,9H,4-6,8H2,1-3H3
InChIKeyDLXYLPDYIHQDPK-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.80
Rot. Bonds7

About 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one

1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one (PubChem CID 105131020) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
PubChem CID105131020
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)CC(C)COC
InChIInChI=1S/C12H19ClN2O2/c1-4-5-15-12(10(13)7-14-15)11(16)6-9(2)8-17-3/h7,9H,4-6,8H2,1-3H3
InChIKeyDLXYLPDYIHQDPK-UHFFFAOYSA-N
XLogP2.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 114640482
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
1-(4-chloro-1-propylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642546
1-(4-bromo-1-methylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105135356
4-methoxy-1-(4-methoxy-1-methylpyrazol-5-yl)-3-methylbutan-1-one
CID 105132777
2-(azetidin-3-yl)-1-(4-chloro-1-propylpyrazol-5-yl)ethanone
CID 114669802

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one (CID 105131020) is 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one is CCCn1ncc(Cl)c1C(=O)CC(C)COC.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one?
The InChIKey is DLXYLPDYIHQDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-4-5-15-12(10(13)7-14-15)11(16)6-9(2)8-17-3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one?
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one has a molecular weight of 258.75 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 105131020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).