3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C18H23N5O3 — CID 175378512

IUPAC3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCc1nn2c(C3CCCN(C(=O)O)C3)ccnc2c1C(=O)/C=C/N(C)C
InChIInChI=1S/C18H23N5O3/c1-12-16(15(24)7-10-21(2)3)17-19-8-6-14(23(17)20-12)13-5-4-9-22(11-13)18(25)26/h6-8,10,13H,4-5,9,11H2,1-3H3,(H,25,26)/b10-7+
InChIKeyWIVSIPFXQAACCG-JXMROGBWSA-N
MW357.41 g/mol
LogP2.15
Rot. Bonds4

About 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 175378512) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID175378512
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCc1nn2c(C3CCCN(C(=O)O)C3)ccnc2c1C(=O)/C=C/N(C)C
InChIInChI=1S/C18H23N5O3/c1-12-16(15(24)7-10-21(2)3)17-19-8-6-14(23(17)20-12)13-5-4-9-22(11-13)18(25)26/h6-8,10,13H,4-5,9,11H2,1-3H3,(H,25,26)/b10-7+
InChIKeyWIVSIPFXQAACCG-JXMROGBWSA-N
XLogP2.15
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 175378512) is 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is Cc1nn2c(C3CCCN(C(=O)O)C3)ccnc2c1C(=O)/C=C/N(C)C.
What is the InChIKey of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is WIVSIPFXQAACCG-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-12-16(15(24)7-10-21(2)3)17-19-8-6-14(23(17)20-12)13-5-4-9-22(11-13)18(25)26/h6-8,10,13H,4-5,9,11H2,1-3H3,(H,25,26)/b10-7+.
What are the key properties of 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175378512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).