ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C48H38F6N10O4 — CID 159544888

IUPACethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOC(=O)n1cc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.Cn1cc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C25H20F3N5O3.C23H18F3N5O/c1-2-36-24(35)33-15-21(16-10-12-29-13-11-16)22(32-33)17-4-3-5-20(14-17)31-23(34)30-19-8-6-18(7-9-19)25(26,27)28;1-31-14-20(15-9-11-27-12-10-15)21(30-31)16-3-2-4-19(13-16)29-22(32)28-18-7-5-17(6-8-18)23(24,25)26/h3-15H,2H2,1H3,(H2,30,31,34);2-14H,1H3,(H2,28,29,32)
InChIKeyMERDHZILLJRPMD-UHFFFAOYSA-N
MW932.89 g/mol
LogP12.09
Rot. Bonds9

About ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 159544888) has the molecular formula C48H38F6N10O4 and a molecular weight of 932.89 g/mol. Its IUPAC name is ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Nameethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID159544888
Molecular FormulaC48H38F6N10O4
Molecular Weight932.89 g/mol
Exact Mass932.30
IUPAC Nameethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCOC(=O)n1cc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.Cn1cc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C25H20F3N5O3.C23H18F3N5O/c1-2-36-24(35)33-15-21(16-10-12-29-13-11-16)22(32-33)17-4-3-5-20(14-17)31-23(34)30-19-8-6-18(7-9-19)25(26,27)28;1-31-14-20(15-9-11-27-12-10-15)21(30-31)16-3-2-4-19(13-16)29-22(32)28-18-7-5-17(6-8-18)23(24,25)26/h3-15H,2H2,1H3,(H2,30,31,34);2-14H,1H3,(H2,28,29,32)
InChIKeyMERDHZILLJRPMD-UHFFFAOYSA-N
XLogP12.09
TPSA169.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.89
LogP ≤ 512.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 159544888) is ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCOC(=O)n1cc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.Cn1cc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MERDHZILLJRPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3.C23H18F3N5O/c1-2-36-24(35)33-15-21(16-10-12-29-13-11-16)22(32-33)17-4-3-5-20(14-17)31-23(34)30-19-8-6-18(7-9-19)25(26,27)28;1-31-14-20(15-9-11-27-12-10-15)21(30-31)16-3-2-4-19(13-16)29-22(32)28-18-7-5-17(6-8-18)23(24,25)26/h3-15H,2H2,1H3,(H2,30,31,34);2-14H,1H3,(H2,28,29,32).
What are the key properties of ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 932.89 g/mol, XLogP of 12.09, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyridin-4-yl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazole-1-carboxylate;1-[3-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159544888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).