[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone

C13H22N4O — CID 119486615

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC(CN)C2)n[nH]1
InChIInChI=1S/C13H22N4O/c1-13(2,3)11-6-10(15-16-11)12(18)17-5-4-9(7-14)8-17/h6,9H,4-5,7-8,14H2,1-3H3,(H,15,16)
InChIKeyPIXRIPUTWCHSIJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.13
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone (PubChem CID 119486615) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
PubChem CID119486615
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCC(CN)C2)n[nH]1
InChIInChI=1S/C13H22N4O/c1-13(2,3)11-6-10(15-16-11)12(18)17-5-4-9(7-14)8-17/h6,9H,4-5,7-8,14H2,1-3H3,(H,15,16)
InChIKeyPIXRIPUTWCHSIJ-UHFFFAOYSA-N
XLogP1.13
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
[3-(aminomethyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 63282840
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 166216883
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
[4-(3-aminopropoxy)piperidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119664151
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864756
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
(5-tert-butyl-1H-pyrazol-3-yl)-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312993
[(3S)-1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 16671792
4-[[1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70764751
4-[[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95889323

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone (CID 119486615) is [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCC(CN)C2)n[nH]1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
The InChIKey is PIXRIPUTWCHSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2,3)11-6-10(15-16-11)12(18)17-5-4-9(7-14)8-17/h6,9H,4-5,7-8,14H2,1-3H3,(H,15,16).
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 119486615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).