(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C25H18ClN5O — CID 139074491

IUPAC(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(-c3ccncc3)nn2Cc2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O/c26-19-8-6-17(7-9-19)21-20(14-27)24(28)32-25-22(21)23(18-10-12-29-13-11-18)30-31(25)15-16-4-2-1-3-5-16/h1-13,21H,15,28H2/t21-/m0/s1
InChIKeyYFZMJCVFFRNBBZ-NRFANRHFSA-N
MW439.91 g/mol
LogP4.86
Rot. Bonds4

About (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 139074491) has the molecular formula C25H18ClN5O and a molecular weight of 439.91 g/mol. Its IUPAC name is (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID139074491
Molecular FormulaC25H18ClN5O
Molecular Weight439.91 g/mol
Exact Mass439.12
IUPAC Name(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(-c3ccncc3)nn2Cc2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O/c26-19-8-6-17(7-9-19)21-20(14-27)24(28)32-25-22(21)23(18-10-12-29-13-11-18)30-31(25)15-16-4-2-1-3-5-16/h1-13,21H,15,28H2/t21-/m0/s1
InChIKeyYFZMJCVFFRNBBZ-NRFANRHFSA-N
XLogP4.86
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1112689
6-amino-1,3-diphenyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334606
(4R)-6-amino-1-benzyl-3-methyl-4-pyridin-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 876200
(4R)-6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 845566
6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 135133341
2-amino-6-methyl-4-phenyl-5-pyridin-4-yl-4H-pyran-3-carbonitrile
CID 15546482
(4R)-6-amino-1-(3-chlorophenyl)-3-methyl-4-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983491
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
6-amino-4-(2-methylpyrazol-3-yl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334618
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452
6-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334609

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 139074491) is (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2c(c(-c3ccncc3)nn2Cc2ccccc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is YFZMJCVFFRNBBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18ClN5O/c26-19-8-6-17(7-9-19)21-20(14-27)24(28)32-25-22(21)23(18-10-12-29-13-11-18)30-31(25)15-16-4-2-1-3-5-16/h1-13,21H,15,28H2/t21-/m0/s1.
What are the key properties of (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 439.91 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-pyridin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 139074491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).