2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride

C16H28Cl2N4O — CID 119881299

IUPAC2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1C1CCCN1C(=O)CNCC1CC1.Cl.Cl
InChIInChI=1S/C16H26N4O.2ClH/c1-11-16(12(2)19(3)18-11)14-5-4-8-20(14)15(21)10-17-9-13-6-7-13;;/h13-14,17H,4-10H2,1-3H3;2*1H
InChIKeyPUOHAKZFRBEOKZ-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.54
Rot. Bonds5

About 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride

2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 119881299) has the molecular formula C16H28Cl2N4O and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
PubChem CID119881299
Molecular FormulaC16H28Cl2N4O
Molecular Weight363.33 g/mol
Exact Mass362.16
IUPAC Name2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1C1CCCN1C(=O)CNCC1CC1.Cl.Cl
InChIInChI=1S/C16H26N4O.2ClH/c1-11-16(12(2)19(3)18-11)14-5-4-8-20(14)15(21)10-17-9-13-6-7-13;;/h13-14,17H,4-10H2,1-3H3;2*1H
InChIKeyPUOHAKZFRBEOKZ-UHFFFAOYSA-N
XLogP2.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119881275
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95978358
2-(4-methylpyrazol-1-yl)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95978464
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56779603
4-pyrazol-1-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
CID 95978501
2-(cyclopropylmethylamino)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 60947838
3-thiophen-3-yl-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978340
2-(2-methyl-1,3-thiazol-4-yl)-1-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95735674
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
4-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122023258
3-(2,3-difluorophenyl)-1-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95978508
2-(cyclopropylmethylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 54873423

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride (CID 119881299) is 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride is Cc1nn(C)c(C)c1C1CCCN1C(=O)CNCC1CC1.Cl.Cl.
What is the InChIKey of 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The InChIKey is PUOHAKZFRBEOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.2ClH/c1-11-16(12(2)19(3)18-11)14-5-4-8-20(14)15(21)10-17-9-13-6-7-13;;/h13-14,17H,4-10H2,1-3H3;2*1H.
What are the key properties of 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 363.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119881299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).