1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea

C22H24F3N5O2 — CID 93003331

IUPAC1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea
SMILESCC[C@H](C)NC(=O)Nc1c(-c2ccc(OC)cc2)nn(-c2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C22H24F3N5O2/c1-4-13(2)27-21(31)28-19-18(14-5-11-17(32-3)12-6-14)29-30(20(19)26)16-9-7-15(8-10-16)22(23,24)25/h5-13H,4,26H2,1-3H3,(H2,27,28,31)/t13-/m0/s1
InChIKeyDVGHGVQYNRXZEX-ZDUSSCGKSA-N
MW447.46 g/mol
LogP5.07
Rot. Bonds6

About 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea

1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea (PubChem CID 93003331) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea.

Molecular Properties

Compound Name1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea
PubChem CID93003331
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea
SMILESCC[C@H](C)NC(=O)Nc1c(-c2ccc(OC)cc2)nn(-c2ccc(C(F)(F)F)cc2)c1N
InChIInChI=1S/C22H24F3N5O2/c1-4-13(2)27-21(31)28-19-18(14-5-11-17(32-3)12-6-14)29-30(20(19)26)16-9-7-15(8-10-16)22(23,24)25/h5-13H,4,26H2,1-3H3,(H2,27,28,31)/t13-/m0/s1
InChIKeyDVGHGVQYNRXZEX-ZDUSSCGKSA-N
XLogP5.07
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea?
The IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea (CID 93003331) is 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea.
What is the SMILES notation for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea?
The canonical SMILES for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea is CC[C@H](C)NC(=O)Nc1c(-c2ccc(OC)cc2)nn(-c2ccc(C(F)(F)F)cc2)c1N.
What is the InChIKey of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea?
The InChIKey is DVGHGVQYNRXZEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-4-13(2)27-21(31)28-19-18(14-5-11-17(32-3)12-6-14)29-30(20(19)26)16-9-7-15(8-10-16)22(23,24)25/h5-13H,4,26H2,1-3H3,(H2,27,28,31)/t13-/m0/s1.
What are the key properties of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea?
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea has a molecular weight of 447.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea is sourced from PubChem (CID 93003331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).