[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid

C22H22FN5O2 — CID 90465262

IUPAC[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc(-c2cn(CC(C)C)nc2-c2ccc(F)c(C#N)c2)ccn1
InChIInChI=1S/C22H22FN5O2/c1-4-28(22(29)30)20-10-15(7-8-25-20)18-13-27(12-14(2)3)26-21(18)16-5-6-19(23)17(9-16)11-24/h5-10,13-14H,4,12H2,1-3H3,(H,29,30)
InChIKeyMAMRLSBPHIEFSV-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.78
Rot. Bonds6

About [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid

[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid (PubChem CID 90465262) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid
PubChem CID90465262
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc(-c2cn(CC(C)C)nc2-c2ccc(F)c(C#N)c2)ccn1
InChIInChI=1S/C22H22FN5O2/c1-4-28(22(29)30)20-10-15(7-8-25-20)18-13-27(12-14(2)3)26-21(18)16-5-6-19(23)17(9-16)11-24/h5-10,13-14H,4,12H2,1-3H3,(H,29,30)
InChIKeyMAMRLSBPHIEFSV-UHFFFAOYSA-N
XLogP4.78
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
The IUPAC name of [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid (CID 90465262) is [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid.
What is the SMILES notation for [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
The canonical SMILES for [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid is CCN(C(=O)O)c1cc(-c2cn(CC(C)C)nc2-c2ccc(F)c(C#N)c2)ccn1.
What is the InChIKey of [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
The InChIKey is MAMRLSBPHIEFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-4-28(22(29)30)20-10-15(7-8-25-20)18-13-27(12-14(2)3)26-21(18)16-5-6-19(23)17(9-16)11-24/h5-10,13-14H,4,12H2,1-3H3,(H,29,30).
What are the key properties of [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid?
[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid has a molecular weight of 407.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]-ethylcarbamic acid is sourced from PubChem (CID 90465262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).