1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid

C17H21N5O3 — CID 136574159

IUPAC1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)N=N1
InChIInChI=1S/C17H21N5O3/c1-2-3-8-17(19-20-17)9-4-15(23)21-10-5-13(6-11-21)22-12-7-14(18-22)16(24)25/h1,7,12-13H,3-6,8-11H2,(H,24,25)
InChIKeyYCYAZDQDTWOWST-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.10
Rot. Bonds7

About 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid

1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid (PubChem CID 136574159) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
PubChem CID136574159
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)N=N1
InChIInChI=1S/C17H21N5O3/c1-2-3-8-17(19-20-17)9-4-15(23)21-10-5-13(6-11-21)22-12-7-14(18-22)16(24)25/h1,7,12-13H,3-6,8-11H2,(H,24,25)
InChIKeyYCYAZDQDTWOWST-UHFFFAOYSA-N
XLogP2.10
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 167900470
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one
CID 167770913
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
CID 146152975
4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
CID 166430212

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid (CID 136574159) is 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid is C#CCCC1(CCC(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)N=N1.
What is the InChIKey of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid?
The InChIKey is YCYAZDQDTWOWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-3-8-17(19-20-17)9-4-15(23)21-10-5-13(6-11-21)22-12-7-14(18-22)16(24)25/h1,7,12-13H,3-6,8-11H2,(H,24,25).
What are the key properties of 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid?
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 136574159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).