adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid

C25H33N3O2 — CID 158429025

IUPACadamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESC1C2CC3CC1CC(C2)C3.CC1CCCN1c1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C15H17N3O2.C10H16/c1-11-6-5-9-17(11)14-13(15(19)20)10-16-18(14)12-7-3-2-4-8-12;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,19,20);7-10H,1-6H2
InChIKeyHBKQGMPCRKSUMZ-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.39
Rot. Bonds3

About adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid

adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 158429025) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameadamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid
PubChem CID158429025
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nameadamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid
SMILESC1C2CC3CC1CC(C2)C3.CC1CCCN1c1c(C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C15H17N3O2.C10H16/c1-11-6-5-9-17(11)14-13(15(19)20)10-16-18(14)12-7-3-2-4-8-12;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,19,20);7-10H,1-6H2
InChIKeyHBKQGMPCRKSUMZ-UHFFFAOYSA-N
XLogP5.39
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid (CID 158429025) is adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid is C1C2CC3CC1CC(C2)C3.CC1CCCN1c1c(C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is HBKQGMPCRKSUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C10H16/c1-11-6-5-9-17(11)14-13(15(19)20)10-16-18(14)12-7-3-2-4-8-12;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,19,20);7-10H,1-6H2.
What are the key properties of adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid?
adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 407.56 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;5-(2-methylpyrrolidin-1-yl)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 158429025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).