3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide

C18H21N5O2 — CID 71537652

IUPAC3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide
SMILESN#CCC(C1CCOCC1)n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C18H21N5O2/c19-9-6-16(13-7-10-25-11-8-13)23-12-15(17(20)24)18(22-23)21-14-4-2-1-3-5-14/h1-5,12-13,16H,6-8,10-11H2,(H2,20,24)(H,21,22)
InChIKeyMROMDJFMQZOOHB-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.61
Rot. Bonds6

About 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide

3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 71537652) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide
PubChem CID71537652
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide
SMILESN#CCC(C1CCOCC1)n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C18H21N5O2/c19-9-6-16(13-7-10-25-11-8-13)23-12-15(17(20)24)18(22-23)21-14-4-2-1-3-5-14/h1-5,12-13,16H,6-8,10-11H2,(H2,20,24)(H,21,22)
InChIKeyMROMDJFMQZOOHB-UHFFFAOYSA-N
XLogP2.61
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide (CID 71537652) is 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide is N#CCC(C1CCOCC1)n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is MROMDJFMQZOOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-9-6-16(13-7-10-25-11-8-13)23-12-15(17(20)24)18(22-23)21-14-4-2-1-3-5-14/h1-5,12-13,16H,6-8,10-11H2,(H2,20,24)(H,21,22).
What are the key properties of 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide?
3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[2-cyano-1-(oxan-4-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71537652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).