1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol

C21H21F2N7O — CID 118208818

IUPAC1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CC(O)Cn3cccn3)c2)c1
InChIInChI=1S/C21H21F2N7O/c1-14-7-15(9-17(8-14)27-21-24-5-3-19(28-21)20(22)23)16-10-26-30(11-16)13-18(31)12-29-6-2-4-25-29/h2-11,18,20,31H,12-13H2,1H3,(H,24,27,28)
InChIKeyQWIJTNGOXVMIFY-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.59
Rot. Bonds8

About 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol

1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol (PubChem CID 118208818) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
PubChem CID118208818
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CC(O)Cn3cccn3)c2)c1
InChIInChI=1S/C21H21F2N7O/c1-14-7-15(9-17(8-14)27-21-24-5-3-19(28-21)20(22)23)16-10-26-30(11-16)13-18(31)12-29-6-2-4-25-29/h2-11,18,20,31H,12-13H2,1H3,(H,24,27,28)
InChIKeyQWIJTNGOXVMIFY-UHFFFAOYSA-N
XLogP3.59
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208597
3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 118208528
[1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 118208533
4-(1-fluoroethyl)-N-[3-methyl-5-[1-(2-methylprop-2-enyl)pyrazol-4-yl]phenyl]pyrimidin-2-amine
CID 118208622
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
CID 118208660
4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
CID 135340479
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 118208578
(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208970
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol (CID 118208818) is 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol is Cc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CC(O)Cn3cccn3)c2)c1.
What is the InChIKey of 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is QWIJTNGOXVMIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-14-7-15(9-17(8-14)27-21-24-5-3-19(28-21)20(22)23)16-10-26-30(11-16)13-18(31)12-29-6-2-4-25-29/h2-11,18,20,31H,12-13H2,1H3,(H,24,27,28).
What are the key properties of 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol?
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 425.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 118208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).