1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea

C15H18ClN5O — CID 75456168

IUPAC1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C15H18ClN5O/c1-20-9-6-14(19-20)18-15(22)17-11-4-5-13(12(16)10-11)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H2,17,18,19,22)
InChIKeyVMTPVPZUIOPUQB-UHFFFAOYSA-N
MW319.80 g/mol
LogP3.32
Rot. Bonds3

About 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea

1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea (PubChem CID 75456168) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
PubChem CID75456168
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
SMILESCn1ccc(NC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1
InChIInChI=1S/C15H18ClN5O/c1-20-9-6-14(19-20)18-15(22)17-11-4-5-13(12(16)10-11)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H2,17,18,19,22)
InChIKeyVMTPVPZUIOPUQB-UHFFFAOYSA-N
XLogP3.32
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 86799685
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
1-(3-chloro-4-piperidin-1-ylphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95686874
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754895
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
N-(3-chloro-4-piperidin-1-ylphenyl)-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 52692875
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
4-chloro-N-methyl-3-[(1-methylpyrazol-3-yl)carbamoylamino]benzamide
CID 86816660
1-(3-chloro-4-methylphenyl)-3-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71807352
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 1007459
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea (CID 75456168) is 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea is Cn1ccc(NC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is VMTPVPZUIOPUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-20-9-6-14(19-20)18-15(22)17-11-4-5-13(12(16)10-11)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8H2,1H3,(H2,17,18,19,22).
What are the key properties of 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea?
1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 319.80 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 75456168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).