3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide

C19H21N5O3 — CID 89471265

IUPAC3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCC2(C[C@@H]1n1cc(C(N)=O)c(Nc3ccccc3)n1)OCCO2
InChIInChI=1S/C19H21N5O3/c20-11-13-6-7-19(26-8-9-27-19)10-16(13)24-12-15(17(21)25)18(23-24)22-14-4-2-1-3-5-14/h1-5,12-13,16H,6-10H2,(H2,21,25)(H,22,23)/t13-,16+/m1/s1
InChIKeyGOYVGGAPXFQVDR-CJNGLKHVSA-N
MW367.41 g/mol
LogP2.33
Rot. Bonds4

About 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide

3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide (PubChem CID 89471265) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
PubChem CID89471265
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCC2(C[C@@H]1n1cc(C(N)=O)c(Nc3ccccc3)n1)OCCO2
InChIInChI=1S/C19H21N5O3/c20-11-13-6-7-19(26-8-9-27-19)10-16(13)24-12-15(17(21)25)18(23-24)22-14-4-2-1-3-5-14/h1-5,12-13,16H,6-10H2,(H2,21,25)(H,22,23)/t13-,16+/m1/s1
InChIKeyGOYVGGAPXFQVDR-CJNGLKHVSA-N
XLogP2.33
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide (CID 89471265) is 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide is N#C[C@H]1CCC2(C[C@@H]1n1cc(C(N)=O)c(Nc3ccccc3)n1)OCCO2.
What is the InChIKey of 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide?
The InChIKey is GOYVGGAPXFQVDR-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H21N5O3/c20-11-13-6-7-19(26-8-9-27-19)10-16(13)24-12-15(17(21)25)18(23-24)22-14-4-2-1-3-5-14/h1-5,12-13,16H,6-10H2,(H2,21,25)(H,22,23)/t13-,16+/m1/s1.
What are the key properties of 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide?
3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).