(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C18H22N4O — CID 102554294

IUPAC(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCCCC1c1ccncc1
InChIInChI=1S/C18H22N4O/c23-18(17-14-5-4-6-15(14)20-21-17)22-12-3-1-2-7-16(22)13-8-10-19-11-9-13/h8-11,16H,1-7,12H2,(H,20,21)
InChIKeyJYLJQGIKAYXGQH-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.05
Rot. Bonds2

About (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 102554294) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID102554294
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCCCCC1c1ccncc1
InChIInChI=1S/C18H22N4O/c23-18(17-14-5-4-6-15(14)20-21-17)22-12-3-1-2-7-16(22)13-8-10-19-11-9-13/h8-11,16H,1-7,12H2,(H,20,21)
InChIKeyJYLJQGIKAYXGQH-UHFFFAOYSA-N
XLogP3.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 95752169
[2-(3-fluorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 165422421
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 99871123
[2-(furan-2-yl)azepan-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 91842248
[(2R)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124993015
3-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 71893548
[(2S)-2-[3-(pyridin-2-ylamino)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 95842777
[4-(1,3-dithian-2-yl)phenyl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 86998562
phenyl-[1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-2-yl]methanone
CID 110607617
1H-indazol-7-yl-(2-pyridin-4-ylazepan-1-yl)methanone
CID 87045422
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 95603260

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 102554294) is (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1CCCCCC1c1ccncc1.
What is the InChIKey of (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is JYLJQGIKAYXGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(17-14-5-4-6-15(14)20-21-17)22-12-3-1-2-7-16(22)13-8-10-19-11-9-13/h8-11,16H,1-7,12H2,(H,20,21).
What are the key properties of (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 102554294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).