1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea

C23H26ClN5O2 — CID 45486694

IUPAC1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H26ClN5O2/c1-28-21(10-11-25-28)20-16-19(27-23(30)26-18-6-4-17(24)5-7-18)8-9-22(20)31-15-14-29-12-2-3-13-29/h4-11,16H,2-3,12-15H2,1H3,(H2,26,27,30)
InChIKeyGJXJIFCLKKBEAW-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.86
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea

1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 45486694) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
PubChem CID45486694
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C23H26ClN5O2/c1-28-21(10-11-25-28)20-16-19(27-23(30)26-18-6-4-17(24)5-7-18)8-9-22(20)31-15-14-29-12-2-3-13-29/h4-11,16H,2-3,12-15H2,1H3,(H2,26,27,30)
InChIKeyGJXJIFCLKKBEAW-UHFFFAOYSA-N
XLogP4.86
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 45486694) is 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The InChIKey is GJXJIFCLKKBEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-28-21(10-11-25-28)20-16-19(27-23(30)26-18-6-4-17(24)5-7-18)8-9-22(20)31-15-14-29-12-2-3-13-29/h4-11,16H,2-3,12-15H2,1H3,(H2,26,27,30).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 439.95 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 45486694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).