1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea

C21H22F3N5O2 — CID 42685210

IUPAC1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H22F3N5O2/c1-12(2)26-20(30)27-18-17(13-4-10-16(31-3)11-5-13)28-29(19(18)25)15-8-6-14(7-9-15)21(22,23)24/h4-12H,25H2,1-3H3,(H2,26,27,30)
InChIKeyQUDTUGWVMKWYRA-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.68
Rot. Bonds5

About 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea

1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea (PubChem CID 42685210) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea
PubChem CID42685210
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea
SMILESCOc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H22F3N5O2/c1-12(2)26-20(30)27-18-17(13-4-10-16(31-3)11-5-13)28-29(19(18)25)15-8-6-14(7-9-15)21(22,23)24/h4-12H,25H2,1-3H3,(H2,26,27,30)
InChIKeyQUDTUGWVMKWYRA-UHFFFAOYSA-N
XLogP4.68
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.68
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-propan-2-ylurea?
The IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea (CID 42685210) is 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea is COc1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3)c(N)c2NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea?
The InChIKey is QUDTUGWVMKWYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12(2)26-20(30)27-18-17(13-4-10-16(31-3)11-5-13)28-29(19(18)25)15-8-6-14(7-9-15)21(22,23)24/h4-12H,25H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea?
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea has a molecular weight of 433.43 g/mol, XLogP of 4.68, 5 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-propan-2-ylurea is sourced from PubChem (CID 42685210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).