[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C13H13BrF2N6O2 — CID 17021330

IUPAC[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccn(Cn3cc(Br)cn3)n2)C(O)(C(F)F)C1
InChIInChI=1S/C13H13BrF2N6O2/c1-8-4-13(24,12(15)16)22(18-8)11(23)10-2-3-20(19-10)7-21-6-9(14)5-17-21/h2-3,5-6,12,24H,4,7H2,1H3
InChIKeyQZQLQHHVFXHPIA-UHFFFAOYSA-N
MW403.19 g/mol
LogP1.52
Rot. Bonds4

About [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 17021330) has the molecular formula C13H13BrF2N6O2 and a molecular weight of 403.19 g/mol. Its IUPAC name is [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID17021330
Molecular FormulaC13H13BrF2N6O2
Molecular Weight403.19 g/mol
Exact Mass402.03
IUPAC Name[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2ccn(Cn3cc(Br)cn3)n2)C(O)(C(F)F)C1
InChIInChI=1S/C13H13BrF2N6O2/c1-8-4-13(24,12(15)16)22(18-8)11(23)10-2-3-20(19-10)7-21-6-9(14)5-17-21/h2-3,5-6,12,24H,4,7H2,1H3
InChIKeyQZQLQHHVFXHPIA-UHFFFAOYSA-N
XLogP1.52
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3604137
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 5195007
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4534181
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 4147031
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 4767725
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](1-methyl-1H-pyrazol-5-yl)methanone
CID 4768793
[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 843612
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 843613
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 843916
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 843917
(4-bromo-1-methylpyrazol-3-yl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1222716
(4-bromo-1-methylpyrazol-3-yl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1222717

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 17021330) is [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2ccn(Cn3cc(Br)cn3)n2)C(O)(C(F)F)C1.
What is the InChIKey of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is QZQLQHHVFXHPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N6O2/c1-8-4-13(24,12(15)16)22(18-8)11(23)10-2-3-20(19-10)7-21-6-9(14)5-17-21/h2-3,5-6,12,24H,4,7H2,1H3.
What are the key properties of [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
[1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 403.19 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromopyrazol-1-yl)methyl]pyrazol-3-yl]-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 17021330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).