acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C24H28N6O2 — CID 172897021

IUPACacetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCC(=O)O.Cc1cc(-c2cc3n(n2)CCCNC3)nc2c1c(C)nn2Cc1ccccc1
InChIInChI=1S/C22H24N6.C2H4O2/c1-15-11-19(20-12-18-13-23-9-6-10-27(18)26-20)24-22-21(15)16(2)25-28(22)14-17-7-4-3-5-8-17;1-2(3)4/h3-5,7-8,11-12,23H,6,9-10,13-14H2,1-2H3;1H3,(H,3,4)
InChIKeyQCPDHOTZLVFWQC-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.54
Rot. Bonds3

About acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 172897021) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Nameacetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID172897021
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Nameacetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESCC(=O)O.Cc1cc(-c2cc3n(n2)CCCNC3)nc2c1c(C)nn2Cc1ccccc1
InChIInChI=1S/C22H24N6.C2H4O2/c1-15-11-19(20-12-18-13-23-9-6-10-27(18)26-20)24-22-21(15)16(2)25-28(22)14-17-7-4-3-5-8-17;1-2(3)4/h3-5,7-8,11-12,23H,6,9-10,13-14H2,1-2H3;1H3,(H,3,4)
InChIKeyQCPDHOTZLVFWQC-UHFFFAOYSA-N
XLogP3.54
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine with MolForge

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Related Compounds

3-methyl-N-[4-methyl-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)quinolin-6-yl]butanamide;dihydrochloride
CID 171338612
5-benzyl-3-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 154893561
(1-benzyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(2-methylpiperidin-1-yl)methanone
CID 44823411
4-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]phenol
CID 56910784
N-methyl-2-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)ethanamine
CID 56901570
N,1-dibenzyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44821533
N,N-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 164534309
1-benzyl-3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497825
methyl 3-methyl-1-[(4-methylphenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25247937
acetic acid;2-amino-6-benzoyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 171708336
N,N-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide;sulfane
CID 171650641
methyl 1-benzyl-6-(3-bromophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 19497952

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 172897021) is acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is CC(=O)O.Cc1cc(-c2cc3n(n2)CCCNC3)nc2c1c(C)nn2Cc1ccccc1.
What is the InChIKey of acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is QCPDHOTZLVFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6.C2H4O2/c1-15-11-19(20-12-18-13-23-9-6-10-27(18)26-20)24-22-21(15)16(2)25-28(22)14-17-7-4-3-5-8-17;1-2(3)4/h3-5,7-8,11-12,23H,6,9-10,13-14H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 432.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(1-benzyl-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 172897021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).