N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide

C20H23N5O4 — CID 68988425

IUPACN-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2cn(C3CCCCO3)nc2C(=O)NCCC#N)cc1
InChIInChI=1S/C20H23N5O4/c1-28-15-8-6-14(7-9-15)19(26)23-16-13-25(17-5-2-3-12-29-17)24-18(16)20(27)22-11-4-10-21/h6-9,13,17H,2-5,11-12H2,1H3,(H,22,27)(H,23,26)
InChIKeyZUARWGMWUACGQD-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.49
Rot. Bonds7

About N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide

N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide (PubChem CID 68988425) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
PubChem CID68988425
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2cn(C3CCCCO3)nc2C(=O)NCCC#N)cc1
InChIInChI=1S/C20H23N5O4/c1-28-15-8-6-14(7-9-15)19(26)23-16-13-25(17-5-2-3-12-29-17)24-18(16)20(27)22-11-4-10-21/h6-9,13,17H,2-5,11-12H2,1H3,(H,22,27)(H,23,26)
InChIKeyZUARWGMWUACGQD-UHFFFAOYSA-N
XLogP2.49
TPSA118.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide (CID 68988425) is N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide is COc1ccc(C(=O)Nc2cn(C3CCCCO3)nc2C(=O)NCCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide?
The InChIKey is ZUARWGMWUACGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-28-15-8-6-14(7-9-15)19(26)23-16-13-25(17-5-2-3-12-29-17)24-18(16)20(27)22-11-4-10-21/h6-9,13,17H,2-5,11-12H2,1H3,(H,22,27)(H,23,26).
What are the key properties of N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide?
N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 68988425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).