1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea

C24H21ClF3N5O — CID 155556142

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
SMILESCn1cc(-c2ccc3c4c([nH]c3c2)CCC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C4)cn1
InChIInChI=1S/C24H21ClF3N5O/c1-33-12-14(11-29-33)13-2-5-17-18-9-15(4-7-21(18)32-22(17)8-13)30-23(34)31-16-3-6-20(25)19(10-16)24(26,27)28/h2-3,5-6,8,10-12,15,32H,4,7,9H2,1H3,(H2,30,31,34)
InChIKeyKOKSSHMOASEICA-UHFFFAOYSA-N
MW487.91 g/mol
LogP5.92
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea (PubChem CID 155556142) has the molecular formula C24H21ClF3N5O and a molecular weight of 487.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
PubChem CID155556142
Molecular FormulaC24H21ClF3N5O
Molecular Weight487.91 g/mol
Exact Mass487.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
SMILESCn1cc(-c2ccc3c4c([nH]c3c2)CCC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C4)cn1
InChIInChI=1S/C24H21ClF3N5O/c1-33-12-14(11-29-33)13-2-5-17-18-9-15(4-7-21(18)32-22(17)8-13)30-23(34)31-16-3-6-20(25)19(10-16)24(26,27)28/h2-3,5-6,8,10-12,15,32H,4,7,9H2,1H3,(H2,30,31,34)
InChIKeyKOKSSHMOASEICA-UHFFFAOYSA-N
XLogP5.92
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155680779
6-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-(1,3-dihydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 155680803
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155530720
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[8-fluoro-5-(morpholine-4-carbonyl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
CID 155680800
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 118449697
1-cyclopropyl-3-(6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea
CID 113096809
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-ethylpyrazole-4-carboxamide
CID 35295297
1-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)-3-propan-2-ylurea
CID 113096999
4-fluoro-N-(7-fluoro-2,3,4,9-tetrahydro-1H-carbazol-3-yl)benzamide
CID 113097133
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
CID 66550823
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea (CID 155556142) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea is Cn1cc(-c2ccc3c4c([nH]c3c2)CCC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C4)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?
The InChIKey is KOKSSHMOASEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c1-33-12-14(11-29-33)13-2-5-17-18-9-15(4-7-21(18)32-22(17)8-13)30-23(34)31-16-3-6-20(25)19(10-16)24(26,27)28/h2-3,5-6,8,10-12,15,32H,4,7,9H2,1H3,(H2,30,31,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea has a molecular weight of 487.91 g/mol, XLogP of 5.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[7-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea is sourced from PubChem (CID 155556142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).