3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile

C19H13FN6O — CID 46892492

IUPAC3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C19H13FN6O/c20-12-7-5-11(6-8-12)17(27)19-22-15-4-2-1-3-14(15)18(24-19)23-16-9-13(10-21)25-26-16/h1-9,17,27H,(H2,22,23,24,25,26)
InChIKeyGCGJOIXPEXLDMR-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.19
Rot. Bonds4

About 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile

3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile (PubChem CID 46892492) has the molecular formula C19H13FN6O and a molecular weight of 360.35 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile
PubChem CID46892492
Molecular FormulaC19H13FN6O
Molecular Weight360.35 g/mol
Exact Mass360.11
IUPAC Name3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C19H13FN6O/c20-12-7-5-11(6-8-12)17(27)19-22-15-4-2-1-3-14(15)18(24-19)23-16-9-13(10-21)25-26-16/h1-9,17,27H,(H2,22,23,24,25,26)
InChIKeyGCGJOIXPEXLDMR-UHFFFAOYSA-N
XLogP3.19
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile (CID 46892492) is 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile is N#Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1.
What is the InChIKey of 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
The InChIKey is GCGJOIXPEXLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6O/c20-12-7-5-11(6-8-12)17(27)19-22-15-4-2-1-3-14(15)18(24-19)23-16-9-13(10-21)25-26-16/h1-9,17,27H,(H2,22,23,24,25,26).
What are the key properties of 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile?
3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile has a molecular weight of 360.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenyl)-hydroxymethyl]quinazolin-4-yl]amino]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 46892492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).