1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C20H26N4O — CID 166623506

IUPAC1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C20H26N4O/c25-20(8-7-19-17-5-1-2-6-18(17)22-23-19)24-11-9-16(14-24)12-15-4-3-10-21-13-15/h3-4,10,13,16H,1-2,5-9,11-12,14H2,(H,22,23)
InChIKeyQJHCBQAXMWMQKC-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.71
Rot. Bonds5

About 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 166623506) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID166623506
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCC(Cc2cccnc2)C1
InChIInChI=1S/C20H26N4O/c25-20(8-7-19-17-5-1-2-6-18(17)22-23-19)24-11-9-16(14-24)12-15-4-3-10-21-13-15/h3-4,10,13,16H,1-2,5-9,11-12,14H2,(H,22,23)
InChIKeyQJHCBQAXMWMQKC-UHFFFAOYSA-N
XLogP2.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
1-(3-pyridin-2-ylazetidin-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 56901930
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589
3-(2-methylpyrazol-3-yl)-1-[3-(pyridin-3-ylmethyl)piperidin-1-yl]propan-1-one
CID 118740370
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 115746441
2-hydroxy-1-[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]ethanone
CID 95841872
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
1-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 45187560
N-methyl-3-pyridin-3-yl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
CID 90650169
6-methyl-1-[3-oxo-3-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propyl]pyridin-2-one
CID 166616877
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 74240901

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 166623506) is 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is O=C(CCc1n[nH]c2c1CCCC2)N1CCC(Cc2cccnc2)C1.
What is the InChIKey of 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is QJHCBQAXMWMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(8-7-19-17-5-1-2-6-18(17)22-23-19)24-11-9-16(14-24)12-15-4-3-10-21-13-15/h3-4,10,13,16H,1-2,5-9,11-12,14H2,(H,22,23).
What are the key properties of 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 338.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 166623506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).