N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid

C12H17F6N3O2 — CID 174816464

IUPACN-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCNc1ccn(CC(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16F3N3.C2HF3O2/c1-2-3-4-6-14-9-5-7-16(15-9)8-10(11,12)13;3-2(4,5)1(6)7/h5,7H,2-4,6,8H2,1H3,(H,14,15);(H,6,7)
InChIKeyDDUNZMAERIDCCM-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.68
Rot. Bonds6

About N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid

N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 174816464) has the molecular formula C12H17F6N3O2 and a molecular weight of 349.28 g/mol. Its IUPAC name is N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID174816464
Molecular FormulaC12H17F6N3O2
Molecular Weight349.28 g/mol
Exact Mass349.12
IUPAC NameN-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCCCNc1ccn(CC(F)(F)F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16F3N3.C2HF3O2/c1-2-3-4-6-14-9-5-7-16(15-9)8-10(11,12)13;3-2(4,5)1(6)7/h5,7H,2-4,6,8H2,1H3,(H,14,15);(H,6,7)
InChIKeyDDUNZMAERIDCCM-UHFFFAOYSA-N
XLogP3.68
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ici 162846
CID 134778
1-(azetidin-3-yl)-1H-pyrazol-3-amine; trifluoroacetic acid
CID 146155642
1-(2,2-difluoroethyl)-N-pentan-3-ylpyrazol-3-amine
CID 75483532
5-[3-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]pyrazol-1-yl]pentanamide
CID 13883812
2-Ethylpyrazol-3-amine;2,2,2-trifluoroacetic acid
CID 68726135
N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide
CID 70393561
methyl 5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentanoate
CID 70516588
[1-(5,5-Difluorohexyl)pyrazol-3-yl]carbamic acid
CID 91197320
2,2,2-Trifluoroacetic acid;1-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 118092447
1-(3-Aminopyrazol-1-yl)-2-methylpropan-2-ol;2,2,2-trifluoroacetic acid
CID 118113709
1-(2-Methylpyrazol-3-yl)piperazine;2,2,2-trifluoroacetic acid
CID 135262744
N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]propanamide
CID 140163502

Frequently Asked Questions

What is the IUPAC name of N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid (CID 174816464) is N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid is CCCCCNc1ccn(CC(F)(F)F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DDUNZMAERIDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3.C2HF3O2/c1-2-3-4-6-14-9-5-7-16(15-9)8-10(11,12)13;3-2(4,5)1(6)7/h5,7H,2-4,6,8H2,1H3,(H,14,15);(H,6,7).
What are the key properties of N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid?
N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 349.28 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-1-(2,2,2-trifluoroethyl)pyrazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174816464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).