(3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C21H18ClN3O2 — CID 44564202

IUPAC(3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C21H18ClN3O2/c1-21(2)20(26)19(16-11-13(12-23)3-8-18(16)27-21)25-17(9-10-24-25)14-4-6-15(22)7-5-14/h3-11,19-20,26H,1-2H3/t19-,20+/m1/s1
InChIKeyVVLMJNPROXTXFT-UXHICEINSA-N
MW379.85 g/mol
LogP4.20
Rot. Bonds2

About (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 44564202) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID44564202
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C21H18ClN3O2/c1-21(2)20(26)19(16-11-13(12-23)3-8-18(16)27-21)25-17(9-10-24-25)14-4-6-15(22)7-5-14/h3-11,19-20,26H,1-2H3/t19-,20+/m1/s1
InChIKeyVVLMJNPROXTXFT-UXHICEINSA-N
XLogP4.20
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 44564202) is (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is VVLMJNPROXTXFT-UXHICEINSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-21(2)20(26)19(16-11-13(12-23)3-8-18(16)27-21)25-17(9-10-24-25)14-4-6-15(22)7-5-14/h3-11,19-20,26H,1-2H3/t19-,20+/m1/s1.
What are the key properties of (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 379.85 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[5-(4-chlorophenyl)pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 44564202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).