[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

C19H29N3O — CID 100619429

IUPAC[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCC[C@H]2C[C@H]2C[C@H]3CC[C@H]2C3)n[nH]1
InChIInChI=1S/C19H29N3O/c1-2-4-16-12-18(21-20-16)19(23)22-8-3-5-17(22)11-15-10-13-6-7-14(15)9-13/h12-15,17H,2-11H2,1H3,(H,20,21)/t13-,14-,15+,17-/m0/s1
InChIKeyJYWCKWSBZKXGMB-MPTYRVRUSA-N
MW315.46 g/mol
LogP3.79
Rot. Bonds5

About [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 100619429) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID100619429
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2CCC[C@H]2C[C@H]2C[C@H]3CC[C@H]2C3)n[nH]1
InChIInChI=1S/C19H29N3O/c1-2-4-16-12-18(21-20-16)19(23)22-8-3-5-17(22)11-15-10-13-6-7-14(15)9-13/h12-15,17H,2-11H2,1H3,(H,20,21)/t13-,14-,15+,17-/m0/s1
InChIKeyJYWCKWSBZKXGMB-MPTYRVRUSA-N
XLogP3.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 98756565
[(2R)-2-ethylpiperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 36703026
[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 95605583
(5-propyl-1H-pyrazol-3-yl)-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 70762389
(5-propyl-1H-pyrazol-3-yl)-[(2S)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 97141726
2-(2-bicyclo[2.2.1]heptanyl)-N-(5-propyl-1H-pyrazol-3-yl)acetamide
CID 115619904
(5-propyl-1H-pyrazol-3-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818111
(5-methyl-2-propan-2-ylazepan-1-yl)-(5-propyl-1H-pyrazol-3-yl)methanone
CID 86966485
[(2R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 98790716
[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 98790718
[(2S)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 98790717
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609321

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (CID 100619429) is [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is CCCc1cc(C(=O)N2CCC[C@H]2C[C@H]2C[C@H]3CC[C@H]2C3)n[nH]1.
What is the InChIKey of [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is JYWCKWSBZKXGMB-MPTYRVRUSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-4-16-12-18(21-20-16)19(23)22-8-3-5-17(22)11-15-10-13-6-7-14(15)9-13/h12-15,17H,2-11H2,1H3,(H,20,21)/t13-,14-,15+,17-/m0/s1.
What are the key properties of [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
[(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 315.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 100619429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).