(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C19H24F2N4 — CID 124781866

IUPAC(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3C[C@H](CN3CCCC3)C2)cc1F
InChIInChI=1S/C19H24F2N4/c20-18-4-3-15(9-19(18)21)10-24-12-16(11-23-7-1-2-8-23)13-25-17(14-24)5-6-22-25/h3-6,9,16H,1-2,7-8,10-14H2/t16-/m1/s1
InChIKeyBUQYYXPBHYYRCH-MRXNPFEDSA-N
MW346.43 g/mol
LogP2.89
Rot. Bonds4

About (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 124781866) has the molecular formula C19H24F2N4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID124781866
Molecular FormulaC19H24F2N4
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3C[C@H](CN3CCCC3)C2)cc1F
InChIInChI=1S/C19H24F2N4/c20-18-4-3-15(9-19(18)21)10-24-12-16(11-23-7-1-2-8-23)13-25-17(14-24)5-6-22-25/h3-6,9,16H,1-2,7-8,10-14H2/t16-/m1/s1
InChIKeyBUQYYXPBHYYRCH-MRXNPFEDSA-N
XLogP2.89
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(3,4-difluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131656327
(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124782741
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
5-(2-phenylmethoxyethyl)-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131647854
5-[(2,5-dimethylpyrazol-3-yl)methyl]-7-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155839991
7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155852240
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843696
(7S)-7-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97463317
N-[[5-[(3-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine
CID 131643430
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
2-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95829511
N-[[5-[(4-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131663081

Frequently Asked Questions

What is the IUPAC name of (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 124781866) is (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Fc1ccc(CN2Cc3ccnn3C[C@H](CN3CCCC3)C2)cc1F.
What is the InChIKey of (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is BUQYYXPBHYYRCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F2N4/c20-18-4-3-15(9-19(18)21)10-24-12-16(11-23-7-1-2-8-23)13-25-17(14-24)5-6-22-25/h3-6,9,16H,1-2,7-8,10-14H2/t16-/m1/s1.
What are the key properties of (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
(7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 346.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-[(3,4-difluorophenyl)methyl]-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 124781866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).