1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole

C14H12F2N4 — CID 58965512

IUPAC1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole
SMILESCc1ccn(-c2cc(-n3ccc(C)n3)c(F)cc2F)n1
InChIInChI=1S/C14H12F2N4/c1-9-3-5-19(17-9)13-8-14(12(16)7-11(13)15)20-6-4-10(2)18-20/h3-8H,1-2H3
InChIKeyATQKDOCYDUYWBO-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.95
Rot. Bonds2

About 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole

1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole (PubChem CID 58965512) has the molecular formula C14H12F2N4 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole
PubChem CID58965512
Molecular FormulaC14H12F2N4
Molecular Weight274.27 g/mol
Exact Mass274.10
IUPAC Name1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole
SMILESCc1ccn(-c2cc(-n3ccc(C)n3)c(F)cc2F)n1
InChIInChI=1S/C14H12F2N4/c1-9-3-5-19(17-9)13-8-14(12(16)7-11(13)15)20-6-4-10(2)18-20/h3-8H,1-2H3
InChIKeyATQKDOCYDUYWBO-UHFFFAOYSA-N
XLogP2.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenyl-3-propyl-pyrazole
CID 57320331
1-Phenylpyrazole
CID 70769
3-methyl-1-phenyl-1H-pyrazole
CID 70783
1-(4-fluorophenyl)-1H-pyrazole
CID 19937184
3-(1H-pyrazol-1-yl)aniline
CID 21669713
4-(3-methyl-1H-pyrazol-1-yl)aniline
CID 350327
(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 162676001
US10155727, Example 34
CID 118864199
US10155727, Example 55
CID 118864216
US10155727, Example 31
CID 118864335
1-Phenyl-5-propyl-pyrazole
CID 14003887
3-methyl-1-phenyl-1H-pyrazol-4-amine
CID 13757672

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole?
The IUPAC name of 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole (CID 58965512) is 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole.
What is the SMILES notation for 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole?
The canonical SMILES for 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole is Cc1ccn(-c2cc(-n3ccc(C)n3)c(F)cc2F)n1.
What is the InChIKey of 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole?
The InChIKey is ATQKDOCYDUYWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N4/c1-9-3-5-19(17-9)13-8-14(12(16)7-11(13)15)20-6-4-10(2)18-20/h3-8H,1-2H3.
What are the key properties of 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole?
1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole has a molecular weight of 274.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-5-(3-methylpyrazol-1-yl)phenyl]-3-methylpyrazole is sourced from PubChem (CID 58965512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).