4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one

C16H20F3N5O2 — CID 91766173

IUPAC4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
SMILESCn1nccc1C(O)c1cc2n(n1)CCCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C16H20F3N5O2/c1-22-13(4-6-20-22)15(26)12-9-11-10-23(7-2-8-24(11)21-12)14(25)3-5-16(17,18)19/h4,6,9,15,26H,2-3,5,7-8,10H2,1H3
InChIKeyVHNSONDQHZARTM-UHFFFAOYSA-N
MW371.36 g/mol
LogP1.77
Rot. Bonds4

About 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one

4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one (PubChem CID 91766173) has the molecular formula C16H20F3N5O2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
PubChem CID91766173
Molecular FormulaC16H20F3N5O2
Molecular Weight371.36 g/mol
Exact Mass371.16
IUPAC Name4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one
SMILESCn1nccc1C(O)c1cc2n(n1)CCCN(C(=O)CCC(F)(F)F)C2
InChIInChI=1S/C16H20F3N5O2/c1-22-13(4-6-20-22)15(26)12-9-11-10-23(7-2-8-24(11)21-12)14(25)3-5-16(17,18)19/h4,6,9,15,26H,2-3,5,7-8,10H2,1H3
InChIKeyVHNSONDQHZARTM-UHFFFAOYSA-N
XLogP1.77
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one (CID 91766173) is 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one is Cn1nccc1C(O)c1cc2n(n1)CCCN(C(=O)CCC(F)(F)F)C2.
What is the InChIKey of 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
The InChIKey is VHNSONDQHZARTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2/c1-22-13(4-6-20-22)15(26)12-9-11-10-23(7-2-8-24(11)21-12)14(25)3-5-16(17,18)19/h4,6,9,15,26H,2-3,5,7-8,10H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one?
4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one has a molecular weight of 371.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butan-1-one is sourced from PubChem (CID 91766173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).