N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide

C18H25N5O2 — CID 166410056

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2c(C)nn(C3CCCCO3)c2C)N=N1
InChIInChI=1S/C18H25N5O2/c1-4-5-9-18(21-22-18)10-11-19-17(24)16-13(2)20-23(14(16)3)15-8-6-7-12-25-15/h1,15H,5-12H2,2-3H3,(H,19,24)
InChIKeyMBGWDVOCSFPSAG-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.89
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide (PubChem CID 166410056) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide
PubChem CID166410056
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2c(C)nn(C3CCCCO3)c2C)N=N1
InChIInChI=1S/C18H25N5O2/c1-4-5-9-18(21-22-18)10-11-19-17(24)16-13(2)20-23(14(16)3)15-8-6-7-12-25-15/h1,15H,5-12H2,2-3H3,(H,19,24)
InChIKeyMBGWDVOCSFPSAG-UHFFFAOYSA-N
XLogP2.89
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.89
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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(2-ethylimidazol-1-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 166430013
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,4-dimethyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 166419069
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 167822715
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-pyrrolidin-2-yl-1H-pyrazole-3-carboxamide
CID 166430165
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-(oxolan-2-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 166430032
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 166416469
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
CID 166429683
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
CID 166410066
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
CID 166416888

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide (CID 166410056) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide is C#CCCC1(CCNC(=O)c2c(C)nn(C3CCCCO3)c2C)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide?
The InChIKey is MBGWDVOCSFPSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-4-5-9-18(21-22-18)10-11-19-17(24)16-13(2)20-23(14(16)3)15-8-6-7-12-25-15/h1,15H,5-12H2,2-3H3,(H,19,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-dimethyl-1-(oxan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 166410056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).