4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one

C15H26N4O — CID 129034037

IUPAC4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one
SMILESC=C(NCc1c(N2CCCC2)n(C)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C15H26N4O/c1-11(15(2,3)4)16-10-12-13(20)17-18(5)14(12)19-8-6-7-9-19/h16H,1,6-10H2,2-5H3,(H,17,20)
InChIKeyQIANKMMTUWVIHK-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.96
Rot. Bonds4

About 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one

4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one (PubChem CID 129034037) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one
PubChem CID129034037
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one
SMILESC=C(NCc1c(N2CCCC2)n(C)[nH]c1=O)C(C)(C)C
InChIInChI=1S/C15H26N4O/c1-11(15(2,3)4)16-10-12-13(20)17-18(5)14(12)19-8-6-7-9-19/h16H,1,6-10H2,2-5H3,(H,17,20)
InChIKeyQIANKMMTUWVIHK-UHFFFAOYSA-N
XLogP1.96
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one with MolForge

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Related Compounds

4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-3-methoxy-2-methyl-1H-pyrazol-5-one
CID 129034007
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CID 90469065
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
4-methyl-5-(2-methylprop-2-enyl)-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135473139
2,2-dimethyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 72717995
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610506
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 154774754
N-[(4,6-dimethyl-2-piperidin-1-ylpyrimidin-5-yl)methyl]-2-methylpropan-2-amine
CID 62746380
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one (CID 129034037) is 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one is C=C(NCc1c(N2CCCC2)n(C)[nH]c1=O)C(C)(C)C.
What is the InChIKey of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one?
The InChIKey is QIANKMMTUWVIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-11(15(2,3)4)16-10-12-13(20)17-18(5)14(12)19-8-6-7-9-19/h16H,1,6-10H2,2-5H3,(H,17,20).
What are the key properties of 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one?
4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one has a molecular weight of 278.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethylbut-1-en-2-ylamino)methyl]-2-methyl-3-pyrrolidin-1-yl-1H-pyrazol-5-one is sourced from PubChem (CID 129034037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).