1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine

C28H36Cl2N6O2 — CID 143256640

IUPAC1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine
SMILESCCCCc1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(CC(=O)N3CCCC3)cc2)n1.CNC
InChIInChI=1S/C26H29Cl2N5O2.C2H7N/c1-2-3-7-19-17-23(30-26(35)29-22-9-6-8-21(27)25(22)28)33(31-19)20-12-10-18(11-13-20)16-24(34)32-14-4-5-15-32;1-3-2/h6,8-13,17H,2-5,7,14-16H2,1H3,(H2,29,30,35);3H,1-2H3
InChIKeyLFXYXEPGFCAZMA-UHFFFAOYSA-N
MW559.54 g/mol
LogP6.17
Rot. Bonds8

About 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine

1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine (PubChem CID 143256640) has the molecular formula C28H36Cl2N6O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine.

Molecular Properties

Compound Name1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine
PubChem CID143256640
Molecular FormulaC28H36Cl2N6O2
Molecular Weight559.54 g/mol
Exact Mass558.23
IUPAC Name1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine
SMILESCCCCc1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(CC(=O)N3CCCC3)cc2)n1.CNC
InChIInChI=1S/C26H29Cl2N5O2.C2H7N/c1-2-3-7-19-17-23(30-26(35)29-22-9-6-8-21(27)25(22)28)33(31-19)20-12-10-18(11-13-20)16-24(34)32-14-4-5-15-32;1-3-2/h6,8-13,17H,2-5,7,14-16H2,1H3,(H2,29,30,35);3H,1-2H3
InChIKeyLFXYXEPGFCAZMA-UHFFFAOYSA-N
XLogP6.17
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine?
The IUPAC name of 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine (CID 143256640) is 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine.
What is the SMILES notation for 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine?
The canonical SMILES for 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine is CCCCc1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2ccc(CC(=O)N3CCCC3)cc2)n1.CNC.
What is the InChIKey of 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine?
The InChIKey is LFXYXEPGFCAZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2.C2H7N/c1-2-3-7-19-17-23(30-26(35)29-22-9-6-8-21(27)25(22)28)33(31-19)20-12-10-18(11-13-20)16-24(34)32-14-4-5-15-32;1-3-2/h6,8-13,17H,2-5,7,14-16H2,1H3,(H2,29,30,35);3H,1-2H3.
What are the key properties of 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine?
1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine has a molecular weight of 559.54 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea;N-methylmethanamine is sourced from PubChem (CID 143256640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).