1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea

C20H16ClF3N4O — CID 42687418

IUPAC1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1
InChIInChI=1S/C20H16ClF3N4O/c21-14-2-1-3-15(10-14)25-19(29)26-18-16(11-4-5-11)27-28-17(18)12-6-8-13(9-7-12)20(22,23)24/h1-3,6-11H,4-5H2,(H,27,28)(H2,25,26,29)
InChIKeyXRFNHWAOEPORLX-UHFFFAOYSA-N
MW420.82 g/mol
LogP6.27
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea

1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea (PubChem CID 42687418) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea
PubChem CID42687418
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC Name1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1
InChIInChI=1S/C20H16ClF3N4O/c21-14-2-1-3-15(10-14)25-19(29)26-18-16(11-4-5-11)27-28-17(18)12-6-8-13(9-7-12)20(22,23)24/h1-3,6-11H,4-5H2,(H,27,28)(H2,25,26,29)
InChIKeyXRFNHWAOEPORLX-UHFFFAOYSA-N
XLogP6.27
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea (CID 42687418) is 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea is O=C(Nc1cccc(Cl)c1)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea?
The InChIKey is XRFNHWAOEPORLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c21-14-2-1-3-15(10-14)25-19(29)26-18-16(11-4-5-11)27-28-17(18)12-6-8-13(9-7-12)20(22,23)24/h1-3,6-11H,4-5H2,(H,27,28)(H2,25,26,29).
What are the key properties of 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea?
1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea has a molecular weight of 420.82 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[5-cyclopropyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 42687418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).