1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea

C15H20ClF2N5O2 — CID 156534112

IUPAC1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea
SMILESO=C(NC1CCC(F)(F)CC1)NC1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C15H20ClF2N5O2/c16-12-11(7-19-22-13(12)24)23-6-3-10(8-23)21-14(25)20-9-1-4-15(17,18)5-2-9/h7,9-10H,1-6,8H2,(H,22,24)(H2,20,21,25)
InChIKeyXKZODKODSJFWJV-UHFFFAOYSA-N
MW375.81 g/mol
LogP1.88
Rot. Bonds3

About 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea

1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea (PubChem CID 156534112) has the molecular formula C15H20ClF2N5O2 and a molecular weight of 375.81 g/mol. Its IUPAC name is 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea.

Molecular Properties

Compound Name1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea
PubChem CID156534112
Molecular FormulaC15H20ClF2N5O2
Molecular Weight375.81 g/mol
Exact Mass375.13
IUPAC Name1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea
SMILESO=C(NC1CCC(F)(F)CC1)NC1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C15H20ClF2N5O2/c16-12-11(7-19-22-13(12)24)23-6-3-10(8-23)21-14(25)20-9-1-4-15(17,18)5-2-9/h7,9-10H,1-6,8H2,(H,22,24)(H2,20,21,25)
InChIKeyXKZODKODSJFWJV-UHFFFAOYSA-N
XLogP1.88
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea?
The IUPAC name of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea (CID 156534112) is 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea.
What is the SMILES notation for 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea?
The canonical SMILES for 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea is O=C(NC1CCC(F)(F)CC1)NC1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea?
The InChIKey is XKZODKODSJFWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF2N5O2/c16-12-11(7-19-22-13(12)24)23-6-3-10(8-23)21-14(25)20-9-1-4-15(17,18)5-2-9/h7,9-10H,1-6,8H2,(H,22,24)(H2,20,21,25).
What are the key properties of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea?
1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea has a molecular weight of 375.81 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-(4,4-difluorocyclohexyl)urea is sourced from PubChem (CID 156534112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).