N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine

C21H25F3N4S — CID 140822287

IUPACN,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine
SMILESCCCCN(CCCC)c1ccc(-c2ccc(-c3cc(C(F)(F)F)[nH]n3)nc2)s1
InChIInChI=1S/C21H25F3N4S/c1-3-5-11-28(12-6-4-2)20-10-9-18(29-20)15-7-8-16(25-14-15)17-13-19(27-26-17)21(22,23)24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,26,27)
InChIKeyYUHBTVBTZZKDTA-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.63
Rot. Bonds9

About N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine

N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine (PubChem CID 140822287) has the molecular formula C21H25F3N4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine.

Molecular Properties

Compound NameN,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine
PubChem CID140822287
Molecular FormulaC21H25F3N4S
Molecular Weight422.52 g/mol
Exact Mass422.18
IUPAC NameN,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine
SMILESCCCCN(CCCC)c1ccc(-c2ccc(-c3cc(C(F)(F)F)[nH]n3)nc2)s1
InChIInChI=1S/C21H25F3N4S/c1-3-5-11-28(12-6-4-2)20-10-9-18(29-20)15-7-8-16(25-14-15)17-13-19(27-26-17)21(22,23)24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,26,27)
InChIKeyYUHBTVBTZZKDTA-UHFFFAOYSA-N
XLogP6.63
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine?
The IUPAC name of N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine (CID 140822287) is N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine.
What is the SMILES notation for N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine?
The canonical SMILES for N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine is CCCCN(CCCC)c1ccc(-c2ccc(-c3cc(C(F)(F)F)[nH]n3)nc2)s1.
What is the InChIKey of N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine?
The InChIKey is YUHBTVBTZZKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4S/c1-3-5-11-28(12-6-4-2)20-10-9-18(29-20)15-7-8-16(25-14-15)17-13-19(27-26-17)21(22,23)24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,26,27).
What are the key properties of N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine?
N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine has a molecular weight of 422.52 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-[6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-pyridinyl]thiophen-2-amine is sourced from PubChem (CID 140822287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).