6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide

C21H25FN6O2 — CID 176871807

IUPAC6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide
SMILESCC(C)N(NC(=O)c1cc(-c2cccc(F)c2)nc(-c2cnn(C)c2)n1)C(C)CO
InChIInChI=1S/C21H25FN6O2/c1-13(2)28(14(3)12-29)26-21(30)19-9-18(15-6-5-7-17(22)8-15)24-20(25-19)16-10-23-27(4)11-16/h5-11,13-14,29H,12H2,1-4H3,(H,26,30)
InChIKeyZYJBKQYVDBAGHY-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.42
Rot. Bonds7

About 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide

6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide (PubChem CID 176871807) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide
PubChem CID176871807
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide
SMILESCC(C)N(NC(=O)c1cc(-c2cccc(F)c2)nc(-c2cnn(C)c2)n1)C(C)CO
InChIInChI=1S/C21H25FN6O2/c1-13(2)28(14(3)12-29)26-21(30)19-9-18(15-6-5-7-17(22)8-15)24-20(25-19)16-10-23-27(4)11-16/h5-11,13-14,29H,12H2,1-4H3,(H,26,30)
InChIKeyZYJBKQYVDBAGHY-UHFFFAOYSA-N
XLogP2.42
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]-2,6-bis(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 165389673
2-(4-chlorophenyl)-6-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)pyrimidine-4-carboxamide
CID 138634130
N-[(2R)-1-fluoro-3-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634429
6-(3-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 138634209
4,6-dichloro-5-(3-fluorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidine
CID 79431922
6-(4-chlorophenyl)-N-[1-(hydroxymethyl)-4-methylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-4-carboxamide
CID 175427753
6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidine-4-carboxamide
CID 165389665
N-(2-methylpropyl)-3-(1-methylpyrazol-4-yl)benzamide
CID 110486267
6-(3-fluorophenyl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70976846
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 175427773
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 142597449
N-[1-(2-fluoro-4-pyridinyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
CID 175427739

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide?
The IUPAC name of 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide (CID 176871807) is 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide.
What is the SMILES notation for 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide?
The canonical SMILES for 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide is CC(C)N(NC(=O)c1cc(-c2cccc(F)c2)nc(-c2cnn(C)c2)n1)C(C)CO.
What is the InChIKey of 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide?
The InChIKey is ZYJBKQYVDBAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-13(2)28(14(3)12-29)26-21(30)19-9-18(15-6-5-7-17(22)8-15)24-20(25-19)16-10-23-27(4)11-16/h5-11,13-14,29H,12H2,1-4H3,(H,26,30).
What are the key properties of 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide?
6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide has a molecular weight of 412.47 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N'-(1-hydroxypropan-2-yl)-2-(1-methylpyrazol-4-yl)-N'-propan-2-ylpyrimidine-4-carbohydrazide is sourced from PubChem (CID 176871807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).