[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate

C24H22N4O3 — CID 1279486

IUPAC[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C24H22N4O3/c1-24(2,3)20-19-18(17(13-25)21(26)31-22(19)28-27-20)14-9-11-16(12-10-14)30-23(29)15-7-5-4-6-8-15/h4-12,18H,26H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyYUAKYKDASKWKSY-SFHVURJKSA-N
MW414.47 g/mol
LogP4.14
Rot. Bonds3

About [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate

[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate (PubChem CID 1279486) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
PubChem CID1279486
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C24H22N4O3/c1-24(2,3)20-19-18(17(13-25)21(26)31-22(19)28-27-20)14-9-11-16(12-10-14)30-23(29)15-7-5-4-6-8-15/h4-12,18H,26H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyYUAKYKDASKWKSY-SFHVURJKSA-N
XLogP4.14
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1002419
(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2196151
6-amino-3-tert-butyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155429
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1088031
[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenyl] 3,4-dichlorobenzoate
CID 4033915
[4-[(4R)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] acetate
CID 689131
6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865476
2-[4-[(4R)-6-amino-5-cyano-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenoxy]acetate
CID 2024338
2-[4-[(4R)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 1089882
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
ethyl 6-amino-5-cyano-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-3-carboxylate
CID 110875310
(4R)-6-amino-3-tert-butyl-4-(2,6-difluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 947770

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate?
The IUPAC name of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate (CID 1279486) is [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate.
What is the SMILES notation for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate?
The canonical SMILES for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate is CC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OC(=O)c3ccccc3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate?
The InChIKey is YUAKYKDASKWKSY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-24(2,3)20-19-18(17(13-25)21(26)31-22(19)28-27-20)14-9-11-16(12-10-14)30-23(29)15-7-5-4-6-8-15/h4-12,18H,26H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate?
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate has a molecular weight of 414.47 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate is sourced from PubChem (CID 1279486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).