1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol

C18H21F2N5O — CID 57216224

IUPAC1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
SMILESCC(C)(n1cccn1)C(O)(CCc1ccc(F)cc1F)Cc1ncn[nH]1
InChIInChI=1S/C18H21F2N5O/c1-17(2,25-9-3-8-23-25)18(26,11-16-21-12-22-24-16)7-6-13-4-5-14(19)10-15(13)20/h3-5,8-10,12,26H,6-7,11H2,1-2H3,(H,21,22,24)
InChIKeyHPRQHRZSDIFUGT-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.62
Rot. Bonds7

About 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol

1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol (PubChem CID 57216224) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
PubChem CID57216224
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol
SMILESCC(C)(n1cccn1)C(O)(CCc1ccc(F)cc1F)Cc1ncn[nH]1
InChIInChI=1S/C18H21F2N5O/c1-17(2,25-9-3-8-23-25)18(26,11-16-21-12-22-24-16)7-6-13-4-5-14(19)10-15(13)20/h3-5,8-10,12,26H,6-7,11H2,1-2H3,(H,21,22,24)
InChIKeyHPRQHRZSDIFUGT-UHFFFAOYSA-N
XLogP2.62
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
The IUPAC name of 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol (CID 57216224) is 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol is CC(C)(n1cccn1)C(O)(CCc1ccc(F)cc1F)Cc1ncn[nH]1.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
The InChIKey is HPRQHRZSDIFUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-17(2,25-9-3-8-23-25)18(26,11-16-21-12-22-24-16)7-6-13-4-5-14(19)10-15(13)20/h3-5,8-10,12,26H,6-7,11H2,1-2H3,(H,21,22,24).
What are the key properties of 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol?
1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol has a molecular weight of 361.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-methyl-4-pyrazol-1-yl-3-(1H-1,2,4-triazol-5-ylmethyl)pentan-3-ol is sourced from PubChem (CID 57216224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).