N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C17H16F3N5O3S — CID 167970393

IUPACN-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncc(CN)c1NC(=O)c1cc(-c2ccccc2)ns1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5OS.C2HF3O2/c1-20-14(11(8-16)9-17-20)18-15(21)13-7-12(19-22-13)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,9H,8,16H2,1H3,(H,18,21);(H,6,7)
InChIKeyCFHBJWZQVZCPIZ-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.89
Rot. Bonds4

About N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167970393) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167970393
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC NameN-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ncc(CN)c1NC(=O)c1cc(-c2ccccc2)ns1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5OS.C2HF3O2/c1-20-14(11(8-16)9-17-20)18-15(21)13-7-12(19-22-13)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,9H,8,16H2,1H3,(H,18,21);(H,6,7)
InChIKeyCFHBJWZQVZCPIZ-UHFFFAOYSA-N
XLogP2.89
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

phenyl N-[4-(aminomethyl)-1-methylpyrazol-5-yl]carbamate
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1-(3-phenyl-1,2-thiazol-5-yl)ethanone
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2,5,6-trimethyl-3-oxo-N-(3-phenyl-1,2-thiazol-5-yl)pyridazine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 167970393) is N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cn1ncc(CN)c1NC(=O)c1cc(-c2ccccc2)ns1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CFHBJWZQVZCPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS.C2HF3O2/c1-20-14(11(8-16)9-17-20)18-15(21)13-7-12(19-22-13)10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-7,9H,8,16H2,1H3,(H,18,21);(H,6,7).
What are the key properties of N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 427.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1-methylpyrazol-5-yl]-3-phenyl-1,2-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167970393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).