3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea

C18H19ClN4O — CID 97061470

IUPAC3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
SMILESC#CCn1cc(CN(C)C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)cn1
InChIInChI=1S/C18H19ClN4O/c1-3-7-23-12-13(10-20-23)11-22(2)18(24)21-17-9-16(17)14-5-4-6-15(19)8-14/h1,4-6,8,10,12,16-17H,7,9,11H2,2H3,(H,21,24)/t16-,17-/m0/s1
InChIKeyJPEVDOCIDBIFTQ-IRXDYDNUSA-N
MW342.83 g/mol
LogP2.87
Rot. Bonds5

About 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea

3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea (PubChem CID 97061470) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
PubChem CID97061470
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
SMILESC#CCn1cc(CN(C)C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)cn1
InChIInChI=1S/C18H19ClN4O/c1-3-7-23-12-13(10-20-23)11-22(2)18(24)21-17-9-16(17)14-5-4-6-15(19)8-14/h1,4-6,8,10,12,16-17H,7,9,11H2,2H3,(H,21,24)/t16-,17-/m0/s1
InChIKeyJPEVDOCIDBIFTQ-IRXDYDNUSA-N
XLogP2.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea (CID 97061470) is 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea is C#CCn1cc(CN(C)C(=O)N[C@H]2C[C@H]2c2cccc(Cl)c2)cn1.
What is the InChIKey of 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
The InChIKey is JPEVDOCIDBIFTQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-3-7-23-12-13(10-20-23)11-22(2)18(24)21-17-9-16(17)14-5-4-6-15(19)8-14/h1,4-6,8,10,12,16-17H,7,9,11H2,2H3,(H,21,24)/t16-,17-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea has a molecular weight of 342.83 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 97061470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).