(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile

C24H28N4O2 — CID 172652514

IUPAC(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1NNC2OC(N)=C(C#N)[C@@](c3cc(CO)cc(-c4ccccc4)c3)(C(C)C)C12
InChIInChI=1S/C24H28N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14-15,21,23,27-29H,13,26H2,1-3H3/t15?,21?,23?,24-/m0/s1
InChIKeyJAOYFGFIZXFKCA-YMXJIVKUSA-N
MW404.51 g/mol
LogP2.90
Rot. Bonds4

About (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 172652514) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID172652514
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC1NNC2OC(N)=C(C#N)[C@@](c3cc(CO)cc(-c4ccccc4)c3)(C(C)C)C12
InChIInChI=1S/C24H28N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14-15,21,23,27-29H,13,26H2,1-3H3/t15?,21?,23?,24-/m0/s1
InChIKeyJAOYFGFIZXFKCA-YMXJIVKUSA-N
XLogP2.90
TPSA103.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile (CID 172652514) is (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile is CC1NNC2OC(N)=C(C#N)[C@@](c3cc(CO)cc(-c4ccccc4)c3)(C(C)C)C12.
What is the InChIKey of (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JAOYFGFIZXFKCA-YMXJIVKUSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14-15,21,23,27-29H,13,26H2,1-3H3/t15?,21?,23?,24-/m0/s1.
What are the key properties of (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 404.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 172652514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).