(3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H21ClN4O3 — CID 42586493

IUPAC(3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)O[C@@H]3NN=C(C)[C@H]32)cc1COc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3/c1-12-19-20(17(10-24)21(25)30-22(19)27-26-12)13-6-7-18(28-2)14(8-13)11-29-16-5-3-4-15(23)9-16/h3-9,19-20,22,27H,11,25H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyNMDFNKWTLVINMX-VWPQPMDRSA-N
MW424.89 g/mol
LogP3.66
Rot. Bonds5

About (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile

(3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 42586493) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID42586493
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC Name(3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)O[C@@H]3NN=C(C)[C@H]32)cc1COc1cccc(Cl)c1
InChIInChI=1S/C22H21ClN4O3/c1-12-19-20(17(10-24)21(25)30-22(19)27-26-12)13-6-7-18(28-2)14(8-13)11-29-16-5-3-4-15(23)9-16/h3-9,19-20,22,27H,11,25H2,1-2H3/t19-,20+,22-/m0/s1
InChIKeyNMDFNKWTLVINMX-VWPQPMDRSA-N
XLogP3.66
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53460262
6-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4748015
4-chloro-2-[(3-chlorophenoxy)methyl]-1-methoxybenzene
CID 64764179
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392052
(3aS,4S,7aS)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40541316
(3aR,4R,7aR)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 124924462
2,4-diamino-6-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397049
6-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 53448496
methyl (4R)-6-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 40737408
ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211
(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 6547412
(4S)-2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 995917

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 42586493) is (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)O[C@@H]3NN=C(C)[C@H]32)cc1COc1cccc(Cl)c1.
What is the InChIKey of (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is NMDFNKWTLVINMX-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-12-19-20(17(10-24)21(25)30-22(19)27-26-12)13-6-7-18(28-2)14(8-13)11-29-16-5-3-4-15(23)9-16/h3-9,19-20,22,27H,11,25H2,1-2H3/t19-,20+,22-/m0/s1.
What are the key properties of (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile?
(3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 424.89 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-6-amino-4-[3-[(3-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 42586493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).