1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea

C24H21ClF3N5O — CID 139600306

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
SMILESCn1cc(-c2cccc3[nH]c4c(c23)CC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC4)cn1
InChIInChI=1S/C24H21ClF3N5O/c1-33-12-13(11-29-33)16-3-2-4-21-22(16)17-9-14(6-8-20(17)32-21)30-23(34)31-15-5-7-19(25)18(10-15)24(26,27)28/h2-5,7,10-12,14,32H,6,8-9H2,1H3,(H2,30,31,34)
InChIKeyRTILPKXOEYEQSE-UHFFFAOYSA-N
MW487.91 g/mol
LogP5.92
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea (PubChem CID 139600306) 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-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
PubChem CID139600306
Molecular FormulaC24H21ClF3N5O
Molecular Weight487.91 g/mol
Exact Mass487.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea
SMILESCn1cc(-c2cccc3[nH]c4c(c23)CC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC4)cn1
InChIInChI=1S/C24H21ClF3N5O/c1-33-12-13(11-29-33)16-3-2-4-21-22(16)17-9-14(6-8-20(17)32-21)30-23(34)31-15-5-7-19(25)18(10-15)24(26,27)28/h2-5,7,10-12,14,32H,6,8-9H2,1H3,(H2,30,31,34)
InChIKeyRTILPKXOEYEQSE-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(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-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea (CID 139600306) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(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-[5-(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-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea is Cn1cc(-c2cccc3[nH]c4c(c23)CC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC4)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?
The InChIKey is RTILPKXOEYEQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O/c1-33-12-13(11-29-33)16-3-2-4-21-22(16)17-9-14(6-8-20(17)32-21)30-23(34)31-15-5-7-19(25)18(10-15)24(26,27)28/h2-5,7,10-12,14,32H,6,8-9H2,1H3,(H2,30,31,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[5-(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-[5-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]urea is sourced from PubChem (CID 139600306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).