1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole

C20H15ClF2N4 — CID 19586952

IUPAC1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(Cn2cc(Cl)cn2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15ClF2N4/c1-13-19(14-2-6-17(22)7-3-14)25-27(12-26-11-16(21)10-24-26)20(13)15-4-8-18(23)9-5-15/h2-11H,12H2,1H3
InChIKeySMPVNCYRVJKMPG-UHFFFAOYSA-N
MW384.82 g/mol
LogP5.16
Rot. Bonds4

About 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole

1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole (PubChem CID 19586952) has the molecular formula C20H15ClF2N4 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
PubChem CID19586952
Molecular FormulaC20H15ClF2N4
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(Cn2cc(Cl)cn2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15ClF2N4/c1-13-19(14-2-6-17(22)7-3-14)25-27(12-26-11-16(21)10-24-26)20(13)15-4-8-18(23)9-5-15/h2-11H,12H2,1H3
InChIKeySMPVNCYRVJKMPG-UHFFFAOYSA-N
XLogP5.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.82
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
The IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole (CID 19586952) is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole.
What is the SMILES notation for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
The canonical SMILES for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole is Cc1c(-c2ccc(F)cc2)nn(Cn2cc(Cl)cn2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
The InChIKey is SMPVNCYRVJKMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4/c1-13-19(14-2-6-17(22)7-3-14)25-27(12-26-11-16(21)10-24-26)20(13)15-4-8-18(23)9-5-15/h2-11H,12H2,1H3.
What are the key properties of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole has a molecular weight of 384.82 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole is sourced from PubChem (CID 19586952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).