[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C13H20N4O — CID 120807481

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2n[nH]c3c2CCC3)C1
InChIInChI=1S/C13H20N4O/c1-13(7-14)5-6-17(8-13)12(18)11-9-3-2-4-10(9)15-16-11/h2-8,14H2,1H3,(H,15,16)
InChIKeyKDKRRTZUNUJXBD-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.71
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 120807481) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID120807481
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESCC1(CN)CCN(C(=O)c2n[nH]c3c2CCC3)C1
InChIInChI=1S/C13H20N4O/c1-13(7-14)5-6-17(8-13)12(18)11-9-3-2-4-10(9)15-16-11/h2-8,14H2,1H3,(H,15,16)
InChIKeyKDKRRTZUNUJXBD-UHFFFAOYSA-N
XLogP0.71
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 120804781
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853
(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 154820175
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 120805659
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
1-[3-ethyl-3-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 91925134
(3S)-2-propyl-8-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95888767
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 120810005
(3-aminopyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 112708550
[4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
CID 110123275
[9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 45209392

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 120807481) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is CC1(CN)CCN(C(=O)c2n[nH]c3c2CCC3)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is KDKRRTZUNUJXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(7-14)5-6-17(8-13)12(18)11-9-3-2-4-10(9)15-16-11/h2-8,14H2,1H3,(H,15,16).
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 120807481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).