1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid

C18H18F5N7O3 — CID 174211781

IUPAC1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F2N7O.C2HF3O2/c1-2-23-9-13(8-20-23)11-3-5-14(6-4-11)25-16(26)24(21-22-25)10-12(7-19)15(17)18;3-2(4,5)1(6)7/h3-6,8-9H,2,7,10,19H2,1H3;(H,6,7)
InChIKeyUMIOHRFFAUNMSR-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.06
Rot. Bonds6

About 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 174211781) has the molecular formula C18H18F5N7O3 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID174211781
Molecular FormulaC18H18F5N7O3
Molecular Weight475.38 g/mol
Exact Mass475.14
IUPAC Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17F2N7O.C2HF3O2/c1-2-23-9-13(8-20-23)11-3-5-14(6-4-11)25-16(26)24(21-22-25)10-12(7-19)15(17)18;3-2(4,5)1(6)7/h3-6,8-9H,2,7,10,19H2,1H3;(H,6,7)
InChIKeyUMIOHRFFAUNMSR-UHFFFAOYSA-N
XLogP2.06
TPSA133.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

US10689345, Example 194
CID 122598270
N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide
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N-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 97212014
1-(cyclopentylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077610
2-(dimethylamino)-N-[3-[[[4-(1H-pyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 117077825
N-{4-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]phenyl}-N'-ethylurea
CID 72880547
1-benzyl-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117076398
1-benzyl-3-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
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1-benzyl-3-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
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1-[(3-methylphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117076632
1-benzyl-1-[2-(dimethylamino)ethyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
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1-[(3-fluorophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid (CID 174211781) is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid is CCn1cc(-c2ccc(-n3nnn(CC(CN)=C(F)F)c3=O)cc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is UMIOHRFFAUNMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N7O.C2HF3O2/c1-2-23-9-13(8-20-23)11-3-5-14(6-4-11)25-16(26)24(21-22-25)10-12(7-19)15(17)18;3-2(4,5)1(6)7/h3-6,8-9H,2,7,10,19H2,1H3;(H,6,7).
What are the key properties of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid?
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 475.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174211781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).