5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile

C22H23FN4O — CID 100764815

IUPAC5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
SMILESCc1ccc(C(C)C)cc1COc1nn(Cc2ccccc2F)c(N)c1C#N
InChIInChI=1S/C22H23FN4O/c1-14(2)16-9-8-15(3)18(10-16)13-28-22-19(11-24)21(25)27(26-22)12-17-6-4-5-7-20(17)23/h4-10,14H,12-13,25H2,1-3H3
InChIKeyIUNKNWIBXURQHE-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.54
Rot. Bonds6

About 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile

5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile (PubChem CID 100764815) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
PubChem CID100764815
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
SMILESCc1ccc(C(C)C)cc1COc1nn(Cc2ccccc2F)c(N)c1C#N
InChIInChI=1S/C22H23FN4O/c1-14(2)16-9-8-15(3)18(10-16)13-28-22-19(11-24)21(25)27(26-22)12-17-6-4-5-7-20(17)23/h4-10,14H,12-13,25H2,1-3H3
InChIKeyIUNKNWIBXURQHE-UHFFFAOYSA-N
XLogP4.54
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(2-methoxyethyl)-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100763978
5-amino-1-[(2-fluorophenyl)methyl]-3-phenylmethoxypyrazole-4-carbonitrile
CID 100764765
5-amino-1-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764922
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)methoxy]pyrazole-4-carbonitrile
CID 100764602
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549
5-amino-1-[(2-fluorophenyl)methyl]-3-(methoxymethyl)pyrazole-4-carbonitrile
CID 100764700
5-amino-3-[(2,5-dimethylphenyl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766379
5-amino-3-[(3,4-dimethylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763144
5-amino-3-[(2-methoxyphenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
CID 100763543
5-amino-3-[(3-methylphenyl)methoxy]-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 100763103
5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile (CID 100764815) is 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile is Cc1ccc(C(C)C)cc1COc1nn(Cc2ccccc2F)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile?
The InChIKey is IUNKNWIBXURQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14(2)16-9-8-15(3)18(10-16)13-28-22-19(11-24)21(25)27(26-22)12-17-6-4-5-7-20(17)23/h4-10,14H,12-13,25H2,1-3H3.
What are the key properties of 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile?
5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile has a molecular weight of 378.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-fluorophenyl)methyl]-3-[(2-methyl-5-propan-2-ylphenyl)methoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 100764815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).