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

C16H15ClF3N5O2 — CID 156534284

IUPAC1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H15ClF3N5O2/c17-13-12(7-21-24-14(13)26)25-5-4-11(8-25)23-15(27)22-10-3-1-2-9(6-10)16(18,19)20/h1-3,6-7,11H,4-5,8H2,(H,24,26)(H2,22,23,27)
InChIKeyWNYMBVKKQUIITE-UHFFFAOYSA-N
MW401.78 g/mol
LogP2.84
Rot. Bonds3

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

1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 156534284) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID156534284
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H15ClF3N5O2/c17-13-12(7-21-24-14(13)26)25-5-4-11(8-25)23-15(27)22-10-3-1-2-9(6-10)16(18,19)20/h1-3,6-7,11H,4-5,8H2,(H,24,26)(H2,22,23,27)
InChIKeyWNYMBVKKQUIITE-UHFFFAOYSA-N
XLogP2.84
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea
CID 156534076
1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 156534145
3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
CID 156534224
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 7549174
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
5-(3-anilinopyrrolidin-1-yl)-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 133301471
N-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-2-oxo-3,4-dihydro-1H-quinazoline-7-carboxamide
CID 166273273
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
1-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 16819700
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 156534284) is 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)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-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WNYMBVKKQUIITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c17-13-12(7-21-24-14(13)26)25-5-4-11(8-25)23-15(27)22-10-3-1-2-9(6-10)16(18,19)20/h1-3,6-7,11H,4-5,8H2,(H,24,26)(H2,22,23,27).
What are the key properties of 1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 401.78 g/mol, XLogP of 2.84, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 156534284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).