3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile

C19H16N4O — CID 5300991

IUPAC3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCCn1cc(C2C(C#N)=C(N)Oc3ccc4ccccc4c32)cn1
InChIInChI=1S/C19H16N4O/c1-2-23-11-13(10-22-23)17-15(9-20)19(21)24-16-8-7-12-5-3-4-6-14(12)18(16)17/h3-8,10-11,17H,2,21H2,1H3
InChIKeyIQOHPJKANCPTQH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.27
Rot. Bonds2

About 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile

3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 5300991) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID5300991
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCCn1cc(C2C(C#N)=C(N)Oc3ccc4ccccc4c32)cn1
InChIInChI=1S/C19H16N4O/c1-2-23-11-13(10-22-23)17-15(9-20)19(21)24-16-8-7-12-5-3-4-6-14(12)18(16)17/h3-8,10-11,17H,2,21H2,1H3
InChIKeyIQOHPJKANCPTQH-UHFFFAOYSA-N
XLogP3.27
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
(1R)-3-amino-1-(2,3-dimethoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 8613806

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile (CID 5300991) is 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile is CCn1cc(C2C(C#N)=C(N)Oc3ccc4ccccc4c32)cn1.
What is the InChIKey of 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is IQOHPJKANCPTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-2-23-11-13(10-22-23)17-15(9-20)19(21)24-16-8-7-12-5-3-4-6-14(12)18(16)17/h3-8,10-11,17H,2,21H2,1H3.
What are the key properties of 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile?
3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-ethylpyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 5300991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).