4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one

C18H29ClN4O3 — CID 158693740

IUPAC4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one
SMILESCC(=O)CC(C)=O.CC(C)=O.Cc1cc(C)[nH]n1.Cc1n[nH]c(C)c1Cl
InChIInChI=1S/C5H7ClN2.C5H8N2.C5H8O2.C3H6O/c1-3-5(6)4(2)8-7-3;1-4-3-5(2)7-6-4;1-4(6)3-5(2)7;1-3(2)4/h1-2H3,(H,7,8);3H,1-2H3,(H,6,7);3H2,1-2H3;1-2H3
InChIKeyIGRCWOJLXZLZAM-UHFFFAOYSA-N
MW384.91 g/mol
LogP3.86
Rot. Bonds2

About 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one

4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one (PubChem CID 158693740) has the molecular formula C18H29ClN4O3 and a molecular weight of 384.91 g/mol. Its IUPAC name is 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one.

Molecular Properties

Compound Name4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one
PubChem CID158693740
Molecular FormulaC18H29ClN4O3
Molecular Weight384.91 g/mol
Exact Mass384.19
IUPAC Name4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one
SMILESCC(=O)CC(C)=O.CC(C)=O.Cc1cc(C)[nH]n1.Cc1n[nH]c(C)c1Cl
InChIInChI=1S/C5H7ClN2.C5H8N2.C5H8O2.C3H6O/c1-3-5(6)4(2)8-7-3;1-4-3-5(2)7-6-4;1-4(6)3-5(2)7;1-3(2)4/h1-2H3,(H,7,8);3H,1-2H3,(H,6,7);3H2,1-2H3;1-2H3
InChIKeyIGRCWOJLXZLZAM-UHFFFAOYSA-N
XLogP3.86
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one?
The IUPAC name of 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one (CID 158693740) is 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one.
What is the SMILES notation for 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one?
The canonical SMILES for 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one is CC(=O)CC(C)=O.CC(C)=O.Cc1cc(C)[nH]n1.Cc1n[nH]c(C)c1Cl.
What is the InChIKey of 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one?
The InChIKey is IGRCWOJLXZLZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2.C5H8N2.C5H8O2.C3H6O/c1-3-5(6)4(2)8-7-3;1-4-3-5(2)7-6-4;1-4(6)3-5(2)7;1-3(2)4/h1-2H3,(H,7,8);3H,1-2H3,(H,6,7);3H2,1-2H3;1-2H3.
What are the key properties of 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one?
4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one has a molecular weight of 384.91 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-dimethyl-1H-pyrazole;3,5-dimethyl-1H-pyrazole;pentane-2,4-dione;propan-2-one is sourced from PubChem (CID 158693740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).