4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine

C17H18F3N5O2 — CID 171789353

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(C=C2CCC3(CC2)OCCO3)c(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)13-12(14(21)25(24-13)15-22-6-1-7-23-15)10-11-2-4-16(5-3-11)26-8-9-27-16/h1,6-7,10H,2-5,8-9,21H2
InChIKeyYHFNDRVXWFQSAH-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.96
Rot. Bonds2

About 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine

4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 171789353) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID171789353
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
SMILESNc1c(C=C2CCC3(CC2)OCCO3)c(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)13-12(14(21)25(24-13)15-22-6-1-7-23-15)10-11-2-4-16(5-3-11)26-8-9-27-16/h1,6-7,10H,2-5,8-9,21H2
InChIKeyYHFNDRVXWFQSAH-UHFFFAOYSA-N
XLogP2.96
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(piperidin-4-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789316
2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one
CID 171789319
4-(3-methyl-1,2-oxazol-4-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789288
4-(4-bromophenyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 24849170
1-pyrimidin-2-yl-4-(3,3,5,5-tetramethylcyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 171789431
4-(3,4-dichlorophenyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 66875265
4-(4-propylcyclohexen-1-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789366
4-(2,5-dichlorothiophen-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789232
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108985968
(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one
CID 171789272
8-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 90858366
4-(6-chloro-1,3-benzothiazol-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789237

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine (CID 171789353) is 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine is Nc1c(C=C2CCC3(CC2)OCCO3)c(C(F)(F)F)nn1-c1ncccn1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is YHFNDRVXWFQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)13-12(14(21)25(24-13)15-22-6-1-7-23-15)10-11-2-4-16(5-3-11)26-8-9-27-16/h1,6-7,10H,2-5,8-9,21H2.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine?
4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 381.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 171789353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).