1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole

C27H27F3N4O — CID 164719073

IUPAC1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole
SMILESCc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1
InChIInChI=1S/C27H27F3N4O/c1-18-21(15-33(31-18)14-19-7-8-19)12-24-13-25(27(29)30)32-34(24)26-10-9-23(28)11-22(26)17-35-16-20-5-3-2-4-6-20/h2-6,9-11,13,15,19,27H,7-8,12,14,16-17H2,1H3
InChIKeySUUDWYFCDZKCJW-UHFFFAOYSA-N
MW480.53 g/mol
LogP6.17
Rot. Bonds10

About 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole

1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole (PubChem CID 164719073) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole
PubChem CID164719073
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole
SMILESCc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1
InChIInChI=1S/C27H27F3N4O/c1-18-21(15-33(31-18)14-19-7-8-19)12-24-13-25(27(29)30)32-34(24)26-10-9-23(28)11-22(26)17-35-16-20-5-3-2-4-6-20/h2-6,9-11,13,15,19,27H,7-8,12,14,16-17H2,1H3
InChIKeySUUDWYFCDZKCJW-UHFFFAOYSA-N
XLogP6.17
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole (CID 164719073) is 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole is Cc1nn(CC2CC2)cc1Cc1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole?
The InChIKey is SUUDWYFCDZKCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18-21(15-33(31-18)14-19-7-8-19)12-24-13-25(27(29)30)32-34(24)26-10-9-23(28)11-22(26)17-35-16-20-5-3-2-4-6-20/h2-6,9-11,13,15,19,27H,7-8,12,14,16-17H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole?
1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole has a molecular weight of 480.53 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methyl]-3-methylpyrazole is sourced from PubChem (CID 164719073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).