4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole

C16H15ClF2N4O — CID 118864226

IUPAC4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1
InChIInChI=1S/C16H15ClF2N4O/c1-9-13(10(2)22-21-9)8-23-7-12(6-20-23)11-3-4-14(17)15(5-11)24-16(18)19/h3-7,16H,8H2,1-2H3,(H,21,22)
InChIKeyMQKNJFNIYSGNHY-UHFFFAOYSA-N
MW352.77 g/mol
LogP4.19
Rot. Bonds5

About 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole

4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 118864226) has the molecular formula C16H15ClF2N4O and a molecular weight of 352.77 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole
PubChem CID118864226
Molecular FormulaC16H15ClF2N4O
Molecular Weight352.77 g/mol
Exact Mass352.09
IUPAC Name4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1
InChIInChI=1S/C16H15ClF2N4O/c1-9-13(10(2)22-21-9)8-23-7-12(6-20-23)11-3-4-14(17)15(5-11)24-16(18)19/h3-7,16H,8H2,1-2H3,(H,21,22)
InChIKeyMQKNJFNIYSGNHY-UHFFFAOYSA-N
XLogP4.19
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole (CID 118864226) is 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1Cn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1.
What is the InChIKey of 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is MQKNJFNIYSGNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O/c1-9-13(10(2)22-21-9)8-23-7-12(6-20-23)11-3-4-14(17)15(5-11)24-16(18)19/h3-7,16H,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole?
4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 352.77 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]methyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 118864226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).