3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile

C21H18FN5O2 — CID 118478986

IUPAC3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIInChI=1S/C21H18FN5O2/c1-13(2)29-20-4-3-14(7-23)5-18(20)21(28)26-10-15-11-27(25-19(15)12-26)17-6-16(22)8-24-9-17/h3-6,8-9,11,13H,10,12H2,1-2H3
InChIKeyNXVTZWGZZGMQMN-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.22
Rot. Bonds4

About 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile

3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile (PubChem CID 118478986) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
PubChem CID118478986
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIInChI=1S/C21H18FN5O2/c1-13(2)29-20-4-3-14(7-23)5-18(20)21(28)26-10-15-11-27(25-19(15)12-26)17-6-16(22)8-24-9-17/h3-6,8-9,11,13H,10,12H2,1-2H3
InChIKeyNXVTZWGZZGMQMN-UHFFFAOYSA-N
XLogP3.22
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
2-[(4-fluorophenyl)methoxy]-5-(1H-pyrazol-4-yl)-N-pyridin-3-ylbenzamide
CID 67108013
5-(1-methylpyrazol-4-yl)-2-phenylmethoxy-N-pyridin-3-ylbenzamide
CID 69937003
2-chloro-3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118478962
[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 118478994
3-(2-Phenyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-propan-2-yloxybenzonitrile
CID 118479161
4-(Cyclopropylmethoxy)-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]benzonitrile
CID 118479222
[5-ethylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[2-(5-fluoropyridin-3-yl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479231
3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479244
GlyT1 Inhibitor 1
CID 118479295
3-[2-(2-methylpyridin-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479305

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
The IUPAC name of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile (CID 118478986) is 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1.
What is the InChIKey of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
The InChIKey is NXVTZWGZZGMQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-13(2)29-20-4-3-14(7-23)5-18(20)21(28)26-10-15-11-27(25-19(15)12-26)17-6-16(22)8-24-9-17/h3-6,8-9,11,13H,10,12H2,1-2H3.
What are the key properties of 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile?
3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile has a molecular weight of 391.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 118478986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).