1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H15F3N6O — CID 11625750

IUPAC1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)12-2-1-3-14(10-12)27-19(30)26-13-6-4-11(5-7-13)17-16-15(8-9-25-17)28-29-18(16)24/h1-10H,(H3,24,28,29)(H2,26,27,30)
InChIKeyHCBPLVRDBFSYDE-UHFFFAOYSA-N
MW412.38 g/mol
LogP4.87
Rot. Bonds3

About 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11625750) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11625750
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C20H15F3N6O/c21-20(22,23)12-2-1-3-14(10-12)27-19(30)26-13-6-4-11(5-7-13)17-16-15(8-9-25-17)28-29-18(16)24/h1-10H,(H3,24,28,29)(H2,26,27,30)
InChIKeyHCBPLVRDBFSYDE-UHFFFAOYSA-N
XLogP4.87
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11625750) is 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2ccnc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HCBPLVRDBFSYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c21-20(22,23)12-2-1-3-14(10-12)27-19(30)26-13-6-4-11(5-7-13)17-16-15(8-9-25-17)28-29-18(16)24/h1-10H,(H3,24,28,29)(H2,26,27,30).
What are the key properties of 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 412.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-pyrazolo[4,3-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11625750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).