1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C19H19F2N5O — CID 56751674

IUPAC1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C19H19F2N5O/c20-15-5-4-13(8-16(15)21)19-14-11-26(7-6-17(14)24-25-19)18(27)3-1-2-12-9-22-23-10-12/h4-5,8-10H,1-3,6-7,11H2,(H,22,23)(H,24,25)
InChIKeyZAFTVBJZWWDQNL-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.99
Rot. Bonds5

About 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 56751674) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID56751674
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C19H19F2N5O/c20-15-5-4-13(8-16(15)21)19-14-11-26(7-6-17(14)24-25-19)18(27)3-1-2-12-9-22-23-10-12/h4-5,8-10H,1-3,6-7,11H2,(H,22,23)(H,24,25)
InChIKeyZAFTVBJZWWDQNL-UHFFFAOYSA-N
XLogP2.99
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 56751674) is 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is ZAFTVBJZWWDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c20-15-5-4-13(8-16(15)21)19-14-11-26(7-6-17(14)24-25-19)18(27)3-1-2-12-9-22-23-10-12/h4-5,8-10H,1-3,6-7,11H2,(H,22,23)(H,24,25).
What are the key properties of 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 371.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 56751674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).