4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid

C17H21N5O3 — CID 166430212

IUPAC4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCCC(c3cn[nH]c3C(=O)O)C2)N=N1
InChIInChI=1S/C17H21N5O3/c1-2-3-7-17(20-21-17)8-6-14(23)22-9-4-5-12(11-22)13-10-18-19-15(13)16(24)25/h1,10,12H,3-9,11H2,(H,18,19)(H,24,25)
InChIKeyMQPZLCSWVODDOE-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.17
Rot. Bonds7

About 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid

4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 166430212) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
PubChem CID166430212
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCCC(c3cn[nH]c3C(=O)O)C2)N=N1
InChIInChI=1S/C17H21N5O3/c1-2-3-7-17(20-21-17)8-6-14(23)22-9-4-5-12(11-22)13-10-18-19-15(13)16(24)25/h1,10,12H,3-9,11H2,(H,18,19)(H,24,25)
InChIKeyMQPZLCSWVODDOE-UHFFFAOYSA-N
XLogP2.17
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]cyclopentanecarboxamide
CID 166409296
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
CID 167900470
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
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-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)azetidin-1-yl]propan-1-one
CID 166409404
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3S,4S)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 167966249
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
CID 167955096
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
CID 146152975
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one
CID 167770913

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid (CID 166430212) is 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid is C#CCCC1(CCC(=O)N2CCCC(c3cn[nH]c3C(=O)O)C2)N=N1.
What is the InChIKey of 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MQPZLCSWVODDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-3-7-17(20-21-17)8-6-14(23)22-9-4-5-12(11-22)13-10-18-19-15(13)16(24)25/h1,10,12H,3-9,11H2,(H,18,19)(H,24,25).
What are the key properties of 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid?
4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 166430212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).