1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea

C22H20ClF3N6O2 — CID 72949949

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccn[nH]3)CC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N6O2/c23-18-6-3-15(13-17(18)22(24,25)26)29-21(34)28-14-1-4-16(5-2-14)31-9-11-32(12-10-31)20(33)19-7-8-27-30-19/h1-8,13H,9-12H2,(H,27,30)(H2,28,29,34)
InChIKeyVKFUORIMFHXJBF-UHFFFAOYSA-N
MW492.89 g/mol
LogP4.69
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea (PubChem CID 72949949) has the molecular formula C22H20ClF3N6O2 and a molecular weight of 492.89 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea
PubChem CID72949949
Molecular FormulaC22H20ClF3N6O2
Molecular Weight492.89 g/mol
Exact Mass492.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccn[nH]3)CC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N6O2/c23-18-6-3-15(13-17(18)22(24,25)26)29-21(34)28-14-1-4-16(5-2-14)31-9-11-32(12-10-31)20(33)19-7-8-27-30-19/h1-8,13H,9-12H2,(H,27,30)(H2,28,29,34)
InChIKeyVKFUORIMFHXJBF-UHFFFAOYSA-N
XLogP4.69
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.69
H-Bond Donors ≤ 53
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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
1-[4-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-2-chlorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 72949599
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 23579420
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334296
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 1056355
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
CID 53492106
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-morpholin-4-ylpyridazin-4-yl)piperazine-1-carboxamide
CID 91969033

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea (CID 72949949) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea is O=C(Nc1ccc(N2CCN(C(=O)c3ccn[nH]3)CC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea?
The InChIKey is VKFUORIMFHXJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2/c23-18-6-3-15(13-17(18)22(24,25)26)29-21(34)28-14-1-4-16(5-2-14)31-9-11-32(12-10-31)20(33)19-7-8-27-30-19/h1-8,13H,9-12H2,(H,27,30)(H2,28,29,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea has a molecular weight of 492.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 72949949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).