1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone

C18H18ClFN4O — CID 164719314

IUPAC1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2C(C)=O)c(Cl)n1
InChIInChI=1S/C18H18ClFN4O/c1-4-23-10-13(18(19)22-23)8-15-7-11(2)21-24(15)17-6-5-14(20)9-16(17)12(3)25/h5-7,9-10H,4,8H2,1-3H3
InChIKeyNAKSEIJYEPGCQZ-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.98
Rot. Bonds5

About 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone

1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone (PubChem CID 164719314) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
PubChem CID164719314
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
SMILESCCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2C(C)=O)c(Cl)n1
InChIInChI=1S/C18H18ClFN4O/c1-4-23-10-13(18(19)22-23)8-15-7-11(2)21-24(15)17-6-5-14(20)9-16(17)12(3)25/h5-7,9-10H,4,8H2,1-3H3
InChIKeyNAKSEIJYEPGCQZ-UHFFFAOYSA-N
XLogP3.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone (CID 164719314) is 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone is CCn1cc(Cc2cc(C)nn2-c2ccc(F)cc2C(C)=O)c(Cl)n1.
What is the InChIKey of 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone?
The InChIKey is NAKSEIJYEPGCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c1-4-23-10-13(18(19)22-23)8-15-7-11(2)21-24(15)17-6-5-14(20)9-16(17)12(3)25/h5-7,9-10H,4,8H2,1-3H3.
What are the key properties of 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone?
1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone has a molecular weight of 360.82 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone is sourced from PubChem (CID 164719314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).