5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide

C17H16N6O2 — CID 123285570

IUPAC5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2[nH]ncc2C(=O)NC2COCCC2C#N)cc1
InChIInChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-16-14(9-20-23-16)17(24)22-15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H,22,24)(H2,20,21,23)
InChIKeyXIHMFWSVHBOXNL-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.68
Rot. Bonds4

About 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide

5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 123285570) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID123285570
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2[nH]ncc2C(=O)NC2COCCC2C#N)cc1
InChIInChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-16-14(9-20-23-16)17(24)22-15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H,22,24)(H2,20,21,23)
InChIKeyXIHMFWSVHBOXNL-UHFFFAOYSA-N
XLogP1.68
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate
CID 171441505
N-(2-cyano-1-cyclopropylethyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]-1H-pyrazole-4-carboxamide
CID 89462271
3-cyano-N-[(3R,4R)-4-(4-cyanophenoxy)oxan-3-yl]benzamide
CID 91768615
N-(4-cyanophenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 110864874
N-(4-cyano-1H-pyrazol-5-yl)oxolane-3-carboxamide
CID 79503855
4-(oxan-4-ylamino)benzonitrile
CID 43608433
5-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)amino]-1H-pyrazole-4-carboxamide;oxane-4-carbonitrile
CID 164542719
N-[(3R,4R)-4-(4-cyanophenoxy)oxan-3-yl]-3-cyclopropyl-1,2-oxazole-5-carboxamide
CID 91760636
6-(4-cyanoanilino)-N-cyclopropylpyridazine-3-carboxamide
CID 109110178
2-(4-cyanoanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250453
5-(4-cyanoanilino)-N-cyclohexylpyridine-2-carboxamide
CID 109183058
N-[6-(4-cyanoanilino)-3-pyridinyl]oxolane-2-carboxamide
CID 113022851

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide (CID 123285570) is 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide is N#Cc1ccc(Nc2[nH]ncc2C(=O)NC2COCCC2C#N)cc1.
What is the InChIKey of 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is XIHMFWSVHBOXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-16-14(9-20-23-16)17(24)22-15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H,22,24)(H2,20,21,23).
What are the key properties of 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide?
5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanoanilino)-N-(4-cyanooxan-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123285570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).