1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide

C19H25F3N3O3- — CID 158332033

IUPAC1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide
SMILESO=C(O)c1cnn(CC2CC2)c1C(F)(F)F.[NH-]C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C10H16NO.C9H9F3N2O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;10-9(11,12)7-6(8(15)16)3-13-14(7)4-5-1-2-5/h6-9,11-12H,1-5H2;3,5H,1-2,4H2,(H,15,16)/q-1;
InChIKeyGQCYJXHPCXZLLX-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.99
Rot. Bonds3

About 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide

1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide (PubChem CID 158332033) has the molecular formula C19H25F3N3O3- and a molecular weight of 400.42 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide
PubChem CID158332033
Molecular FormulaC19H25F3N3O3-
Molecular Weight400.42 g/mol
Exact Mass400.19
IUPAC Name1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide
SMILESO=C(O)c1cnn(CC2CC2)c1C(F)(F)F.[NH-]C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C10H16NO.C9H9F3N2O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;10-9(11,12)7-6(8(15)16)3-13-14(7)4-5-1-2-5/h6-9,11-12H,1-5H2;3,5H,1-2,4H2,(H,15,16)/q-1;
InChIKeyGQCYJXHPCXZLLX-UHFFFAOYSA-N
XLogP3.99
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 25012564
CID 25012564
CID 25013376
CID 25013376
CID 25013377
CID 25013377
CID 25013857
CID 25013857
CID 58972823
CID 58972823
CID 58972826
CID 58972826
CID 58972834
CID 58972834
CID 58972838
CID 58972838
CID 58972855
CID 58972855
CID 58972863
CID 58972863
CID 58972866
CID 58972866
CID 58972890
CID 58972890

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide?
The IUPAC name of 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide (CID 158332033) is 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide is O=C(O)c1cnn(CC2CC2)c1C(F)(F)F.[NH-]C1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide?
The InChIKey is GQCYJXHPCXZLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO.C9H9F3N2O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7;10-9(11,12)7-6(8(15)16)3-13-14(7)4-5-1-2-5/h6-9,11-12H,1-5H2;3,5H,1-2,4H2,(H,15,16)/q-1;.
What are the key properties of 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide?
1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide has a molecular weight of 400.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid;(5-hydroxy-2-adamantyl)azanide is sourced from PubChem (CID 158332033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).