1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one

C21H28N6O2 — CID 166623256

IUPAC1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one
SMILESCN1CCCN(C(=O)c2n[nH]c3c2CCN(C(=O)CCc2cccnc2)C3)CC1
InChIInChI=1S/C21H28N6O2/c1-25-9-3-10-26(13-12-25)21(29)20-17-7-11-27(15-18(17)23-24-20)19(28)6-5-16-4-2-8-22-14-16/h2,4,8,14H,3,5-7,9-13,15H2,1H3,(H,23,24)
InChIKeyMISIBEZWKWADPV-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one

1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 166623256) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID166623256
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one
SMILESCN1CCCN(C(=O)c2n[nH]c3c2CCN(C(=O)CCc2cccnc2)C3)CC1
InChIInChI=1S/C21H28N6O2/c1-25-9-3-10-26(13-12-25)21(29)20-17-7-11-27(15-18(17)23-24-20)19(28)6-5-16-4-2-8-22-14-16/h2,4,8,14H,3,5-7,9-13,15H2,1H3,(H,23,24)
InChIKeyMISIBEZWKWADPV-UHFFFAOYSA-N
XLogP1.10
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[6-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 97389003
1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 134707300
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
1-[3-(1,3-dihydroisoindole-2-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 166612764
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 70758507
1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110108424
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
methyl 2-(3-pyridin-3-ylpropanoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757949
1-[(4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 110128461
1-(3-amino-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-3-(4-methylphenyl)propan-1-one
CID 84582003

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one (CID 166623256) is 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one is CN1CCCN(C(=O)c2n[nH]c3c2CCN(C(=O)CCc2cccnc2)C3)CC1.
What is the InChIKey of 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is MISIBEZWKWADPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-25-9-3-10-26(13-12-25)21(29)20-17-7-11-27(15-18(17)23-24-20)19(28)6-5-16-4-2-8-22-14-16/h2,4,8,14H,3,5-7,9-13,15H2,1H3,(H,23,24).
What are the key properties of 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one?
1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-1,4-diazepane-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 166623256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).