1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea

C13H20N4O — CID 129432476

IUPAC1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
SMILESC#C[C@@H](NC(=O)NCCc1ccnn1C)C(C)C
InChIInChI=1S/C13H20N4O/c1-5-12(10(2)3)16-13(18)14-8-6-11-7-9-15-17(11)4/h1,7,9-10,12H,6,8H2,2-4H3,(H2,14,16,18)/t12-/m1/s1
InChIKeyCZXUWTOLSVTBTD-GFCCVEGCSA-N
MW248.33 g/mol
LogP0.92
Rot. Bonds5

About 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea

1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea (PubChem CID 129432476) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
PubChem CID129432476
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
SMILESC#C[C@@H](NC(=O)NCCc1ccnn1C)C(C)C
InChIInChI=1S/C13H20N4O/c1-5-12(10(2)3)16-13(18)14-8-6-11-7-9-15-17(11)4/h1,7,9-10,12H,6,8H2,2-4H3,(H2,14,16,18)/t12-/m1/s1
InChIKeyCZXUWTOLSVTBTD-GFCCVEGCSA-N
XLogP0.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylhexan-2-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methyl]urea
CID 71989904
1-Ethyl-3-(2-methylcyclopropyl)-2-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]guanidine
CID 75375891
2-(2-Methylpropyl)-1-[2-(1-propan-2-ylpyrazol-3-yl)ethyl]-3-prop-2-enylguanidine
CID 75375894
1-(2,4-Dimethylcyclohexyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 75522810
1-[(3-Ethyl-1-methylpyrazol-4-yl)methyl]-3-(2-methylprop-2-enyl)urea
CID 91661490
1-[2-(Cyclohepten-1-yl)ethyl]-3-[2-(1-methylpyrazol-3-yl)ethyl]urea
CID 121585806
N-[(2R)-3-methyl-2-(2-methylpyrazol-3-yl)butyl]-2-azaspiro[4.4]nonane-2-carboxamide
CID 124848296
4-(5-cyclopropylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 141163285
N-(1-fluoro-2-methylpropan-2-yl)-3-propan-2-ylpyrazole-1-carboxamide
CID 156371126
1-(2,2-Difluoroethyl)-3-[3-methyl-2-(2-methylpyrazol-3-yl)butyl]urea
CID 91651710
(4S)-3,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99829623
(4R)-3,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-(trifluoromethyl)piperidine-1-carboxamide
CID 99829624

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea (CID 129432476) is 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea is C#C[C@@H](NC(=O)NCCc1ccnn1C)C(C)C.
What is the InChIKey of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea?
The InChIKey is CZXUWTOLSVTBTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H20N4O/c1-5-12(10(2)3)16-13(18)14-8-6-11-7-9-15-17(11)4/h1,7,9-10,12H,6,8H2,2-4H3,(H2,14,16,18)/t12-/m1/s1.
What are the key properties of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea?
1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea has a molecular weight of 248.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea is sourced from PubChem (CID 129432476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).