1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C21H19F3N6O — CID 89191262

IUPAC1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=C/C(=C\C=C(/N)c1cncc2c1cnn2C)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N6O/c1-3-14(28-20(31)29-15-6-4-5-13(9-15)21(22,23)24)7-8-18(25)16-10-26-12-19-17(16)11-27-30(19)2/h3-12H,1,25H2,2H3,(H2,28,29,31)/b14-7+,18-8-
InChIKeySZCDILOKVBOKQM-YCBRGWCCSA-N
MW428.42 g/mol
LogP4.18
Rot. Bonds5

About 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 89191262) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID89191262
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC=C/C(=C\C=C(/N)c1cncc2c1cnn2C)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N6O/c1-3-14(28-20(31)29-15-6-4-5-13(9-15)21(22,23)24)7-8-18(25)16-10-26-12-19-17(16)11-27-30(19)2/h3-12H,1,25H2,2H3,(H2,28,29,31)/b14-7+,18-8-
InChIKeySZCDILOKVBOKQM-YCBRGWCCSA-N
XLogP4.18
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
CID 17381795
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
CID 19449798
1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 24989411
4-methyl-N-[3-(trifluoromethyl)phenyl]indazole-1-carboxamide
CID 6623795
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 91802666
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
(1-methylpyrazolo[5,4-c]pyridine-4-carbonyl)oxidanium
CID 163525496
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 89191262) is 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is C=C/C(=C\C=C(/N)c1cncc2c1cnn2C)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SZCDILOKVBOKQM-YCBRGWCCSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-3-14(28-20(31)29-15-6-4-5-13(9-15)21(22,23)24)7-8-18(25)16-10-26-12-19-17(16)11-27-30(19)2/h3-12H,1,25H2,2H3,(H2,28,29,31)/b14-7+,18-8-.
What are the key properties of 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 428.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-6-amino-6-(1-methylpyrazolo[5,4-c]pyridin-4-yl)hexa-1,3,5-trien-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 89191262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).