(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one

C19H19ClN6O — CID 176907075

IUPAC(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESCn1cc(/C=C/CN2C(=O)c3ccccc3[C@@H]2Cc2c(Cl)cnn2C)nn1
InChIInChI=1S/C19H19ClN6O/c1-24-12-13(22-23-24)6-5-9-26-17(10-18-16(20)11-21-25(18)2)14-7-3-4-8-15(14)19(26)27/h3-8,11-12,17H,9-10H2,1-2H3/b6-5+/t17-/m0/s1
InChIKeyRFGZGYWKSYSJLM-RTRPANQVSA-N
MW382.86 g/mol
LogP2.65
Rot. Bonds5

About (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one

(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one (PubChem CID 176907075) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
PubChem CID176907075
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
SMILESCn1cc(/C=C/CN2C(=O)c3ccccc3[C@@H]2Cc2c(Cl)cnn2C)nn1
InChIInChI=1S/C19H19ClN6O/c1-24-12-13(22-23-24)6-5-9-26-17(10-18-16(20)11-21-25(18)2)14-7-3-4-8-15(14)19(26)27/h3-8,11-12,17H,9-10H2,1-2H3/b6-5+/t17-/m0/s1
InChIKeyRFGZGYWKSYSJLM-RTRPANQVSA-N
XLogP2.65
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one (CID 176907075) is (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one is Cn1cc(/C=C/CN2C(=O)c3ccccc3[C@@H]2Cc2c(Cl)cnn2C)nn1.
What is the InChIKey of (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
The InChIKey is RFGZGYWKSYSJLM-RTRPANQVSA-N. The full InChI is InChI=1S/C19H19ClN6O/c1-24-12-13(22-23-24)6-5-9-26-17(10-18-16(20)11-21-25(18)2)14-7-3-4-8-15(14)19(26)27/h3-8,11-12,17H,9-10H2,1-2H3/b6-5+/t17-/m0/s1.
What are the key properties of (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one?
(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one has a molecular weight of 382.86 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 176907075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).