1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea

C16H29N5O — CID 138025189

IUPAC1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)c1nn(C)cc1NC(=O)NCCN1CCC(C)(C)C1
InChIInChI=1S/C16H29N5O/c1-12(2)14-13(10-20(5)19-14)18-15(22)17-7-9-21-8-6-16(3,4)11-21/h10,12H,6-9,11H2,1-5H3,(H2,17,18,22)
InChIKeyBGOXLMQRFFADSI-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.40
Rot. Bonds5

About 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea

1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea (PubChem CID 138025189) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea
PubChem CID138025189
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea
SMILESCC(C)c1nn(C)cc1NC(=O)NCCN1CCC(C)(C)C1
InChIInChI=1S/C16H29N5O/c1-12(2)14-13(10-20(5)19-14)18-15(22)17-7-9-21-8-6-16(3,4)11-21/h10,12H,6-9,11H2,1-5H3,(H2,17,18,22)
InChIKeyBGOXLMQRFFADSI-UHFFFAOYSA-N
XLogP2.40
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-Propan-2-ylpyrazol-3-yl)methyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 71989902
N'-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
CID 72864285
N-(cyclopropylmethyl)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]acetamide
CID 75448424
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
CID 100682088
N-[(2R)-3-methyl-2-(2-methylpyrazol-3-yl)butyl]-2-azaspiro[4.4]nonane-2-carboxamide
CID 124848296
3-cyano-N-[5-cyclopropyl-1-(2-methylpropyl)pyrazol-4-yl]-3-methylazetidine-1-carboxamide
CID 128404468
1-(2-Fluoroethyl)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea
CID 132384581
1-(3-cyclopropyl-1-methylpyrazol-4-yl)-3-[[(1R,3S)-1,2,2,3-tetramethylcyclopentyl]methyl]urea
CID 132397447
N-(1-methyl-3-propan-2-ylpyrazol-4-yl)-4-[(2-oxoimidazolidin-1-yl)methyl]piperidine-1-carboxamide
CID 138025197
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[[(1S,2S)-2-(trifluoromethyl)cyclopropyl]methyl]urea
CID 164629892
(5S)-N-(1-butyl-5-propan-2-ylpyrazol-4-yl)-1,7-diazaspiro[4.4]nonane-1-carboxamide
CID 164630927
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]urea
CID 164633933

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea (CID 138025189) is 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea is CC(C)c1nn(C)cc1NC(=O)NCCN1CCC(C)(C)C1.
What is the InChIKey of 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea?
The InChIKey is BGOXLMQRFFADSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-12(2)14-13(10-20(5)19-14)18-15(22)17-7-9-21-8-6-16(3,4)11-21/h10,12H,6-9,11H2,1-5H3,(H2,17,18,22).
What are the key properties of 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea?
1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea has a molecular weight of 307.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylpyrrolidin-1-yl)ethyl]-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 138025189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).